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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 17:22:25 2023
Arch:   x86_64
Pid:    64816
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 ...

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

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

Reference energy: -13714996.335761

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: 253.41 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     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 Au     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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     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 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 17:28:57  -239.806507
iter:   2 17:31:15  -223.479433  -1.32  -1.20
iter:   3 17:33:33  -236.111103  -1.26  -1.27
iter:   4 17:35:55  -212.985574  -1.04  -1.26
iter:   5 17:38:45  -201.471369  -0.84  -1.41
iter:   6 17:41:09  -192.632988  -1.90  -1.73
iter:   7 17:43:33  -187.959077  -2.01  -1.80
iter:   8 17:45:56  -186.787050  -2.45  -1.85
iter:   9 17:48:21  -185.771971  -2.05  -1.93
iter:  10 17:50:48  -188.373106  -2.58  -2.10
iter:  11 17:53:13  -185.616335  -2.84  -2.00
iter:  12 17:55:38  -185.383040  -3.34  -2.20
iter:  13 17:58:02  -185.234080c -2.95  -2.30
iter:  14 18:00:26  -185.159413c -3.29  -2.50
iter:  15 18:02:50  -185.046398c -3.73  -2.53
iter:  16 18:05:16  -185.182396c -3.70  -2.71
iter:  17 18:07:42  -185.033188c -3.98  -2.63
iter:  18 18:10:07  -184.993734c -3.95  -2.79
iter:  19 18:12:32  -184.985333c -4.21  -3.06
iter:  20 18:14:59  -184.985043c -5.13  -3.25
iter:  21 18:17:07  -184.983217c -5.28  -3.28
iter:  22 18:19:16  -184.982999c -4.78  -3.34
iter:  23 18:21:26  -184.984483c -5.25  -3.46
iter:  24 18:23:36  -184.982380c -5.60  -3.40
iter:  25 18:25:46  -184.981808c -5.99  -3.58
iter:  26 18:27:55  -184.981372c -5.83  -3.72
iter:  27 18:30:04  -184.981377c -6.23  -3.90
iter:  28 18:32:14  -184.981361c -6.38  -4.00c
iter:  29 18:34:23  -184.981305c -6.48  -4.14c
iter:  30 18:36:32  -184.981511c -6.61  -4.24c
iter:  31 18:38:40  -184.981305c -7.18  -4.26c
iter:  32 18:40:48  -184.981331c -7.24  -4.37c
iter:  33 18:42:57  -184.981342c -7.59c -4.50c

Converged after 33 iterations.

Dipole moment: (-33.907240, 0.226264, 0.006279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -304.990759
Potential:      +33.269606
External:        +0.000000
XC:             +92.982862
Entropy (-ST):   -3.558876
Local:           -4.463614
--------------------------
Free energy:   -186.760781
Extrapolated:  -184.981342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45075    1.44807
  0   478     -0.43195    1.36987
  0   479     -0.42737    1.34990
  0   480     -0.41334    1.28690

  1   477     -0.38015    1.12854
  1   478     -0.37312    1.09385
  1   479     -0.35904    1.02371
  1   480     -0.34243    0.94073


Fermi level: -0.35430

No gap

Forces in eV/Ang:
  0 Au    0.09260    0.19489   -0.48283
  1 Pd   -0.01582    0.05922   -0.03330
  2 Pd    0.20374    0.19676   -0.09720
  3 Pd   -0.03012   -0.10766   -0.15688
  4 Au    0.01039    0.13863   -0.20691
  5 Pd   -0.11516   -0.15366    0.07362
  6 Au   -0.23894   -0.02790   -0.00002
  7 Pd   -0.05495    0.10214    0.23650
  8 Pd   -0.00644   -0.07540    0.14189
  9 Pd   -0.10217   -0.06110    0.25375
 10 Pd   -0.24563   -0.05782    0.27705
 11 Au    0.08232    0.09933    0.20798
 12 Pd    0.02782    0.16301    0.05363
 13 Pd   -0.14557   -0.08305    0.05243
 14 Pd   -0.04664    0.04695    0.03464
 15 Pd   -0.04339    0.00273   -0.11553
 16 Pd    0.06181   -0.00581   -0.02674
 17 Pd    0.01563   -0.25701    0.00313
 18 Pd   -0.02520   -0.00395   -0.05869
 19 Au   -0.02553   -0.24255   -0.61136
 20 Au    0.18825    0.07805    0.25283
 21 Pd   -0.00539   -0.02923    0.07848
 22 Pd   -0.25175   -0.08225    0.40922
 23 Pd    0.06564    0.23574   -0.06934
 24 Pd    0.05757    0.16333   -0.03061
 25 Pd   -0.06549    0.04719    0.08440
 26 Pd    0.09480    0.06523    0.07756
 27 Pd   -0.14613    0.06303    0.11622
 28 Pd   -0.13531    0.15669    0.06708
 29 Pd   -0.16729   -0.02047   -0.06769
 30 Pd    0.00637   -0.02736   -0.12810
 31 Pd   -0.00159    0.02335   -0.12137
 32 Pd   -0.27133    0.06918   -0.10921
 33 Pd    0.02507    0.18903   -0.17276
 34 Au    0.01477    0.11075   -0.63746
 35 Pd    0.03386    0.23034    0.06032
 36 Pd   -0.16798    0.02751    0.09889
 37 Pd    0.20279    0.14433    0.38042
 38 Pd    0.33215    0.14497   -0.07764
 39 Au   -0.03910    0.04162    0.00974
 40 Pd    0.16925   -0.01617   -0.03821
 41 Pd    0.17659    0.13223   -0.24321
 42 Pd    0.09009   -0.07727   -0.19193
 43 Pd   -0.12806   -0.12309    0.07095
 44 Pd    0.04384   -0.21657    0.05329
 45 Pd    0.14770    0.02264   -0.11580
 46 Pd   -0.03450   -0.00274   -0.02345
 47 Au    0.01979   -0.00617    0.44798
 48 Pd    0.09807   -0.13791    0.07171
 49 Pd    0.07432   -0.05429   -0.06692
 50 Pd   -0.12536   -0.10514    0.08781
 51 Au   -0.09588   -0.19733   -0.44052
 52 Pd    0.25836   -0.17499    0.10807
 53 Pd   -0.17132   -0.04902    0.05488
 54 Pd   -0.14944   -0.14044    0.07078
 55 Pd    0.11327   -0.16892    0.05498
 56 Pd   -0.37649   -0.24456   -0.22253
 57 Au   -0.13043    0.25777   -0.03780
 58 Au    0.28290   -0.28409   -0.21153
 59 Pd    0.31393    0.12290   -0.05236
 60 Pd    0.03689   -0.13131   -0.10145
 61 Pd    0.24998    0.04189    0.06593
 62 Pd    0.08562    0.07495    0.09634
 63 Au   -0.12928   -0.08246    0.79087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711532    0.019489    9.951717    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119454    2.463294    9.996670    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560175    0.019676    9.990280    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955553    2.446606    9.984312    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.378368    3.290359   12.296142    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947049    0.803758   12.324195    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.515907    3.273706   12.316831    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115541    0.829338   12.340483    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539157    1.630708   14.647854    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948348    4.089510   14.659040    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352766    1.632466   14.661370    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.804326    4.105553   14.654463    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217640    4.931045   16.955861    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781536    2.449067   16.955741    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372666    4.919439   16.953962    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954226    2.457645   16.938944    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545982    4.914164    9.997326    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960128    7.346415   10.000313    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374809    4.914349    9.994131    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793541    7.347861    9.938864    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.233683    8.199045   12.342115    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795555    5.730945   12.324680    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.352154    8.183015   12.357754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965129    5.757442   12.309899    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383086    6.569325   14.630604    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789544    9.015083   14.642105    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224338    6.559515   14.641421    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619010    9.016667   14.645287    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363799    0.015669   16.957205    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.616893    7.370070   16.943728    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540437   -0.002736   16.937688    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795934    7.374451   16.938361    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350196    0.006918    9.989079    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798601    2.476275    9.982724    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.866220    0.011075    9.936254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286893    2.480406   10.006032    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685474    3.279247   12.326722    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303786    0.833557   12.354875    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.248073    3.290993   12.309069    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.792183    0.823286   12.317806    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.231783    1.636631   14.629844    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651281    4.108843   14.609344    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711281    1.630521   14.614472    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108230    4.083311   14.640760    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544184    4.893087   16.955827    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135807    2.459636   16.938918    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698822    4.914470   16.948152    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.285486    2.456755   16.995295    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224665    4.900953   10.007171    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641055    7.366687    9.993308    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689735    4.904230   10.008781    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111448    7.352384    9.955948    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.565636    8.173741   12.327640    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103904    5.728966   12.322320    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037443    8.177196   12.323910    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644950    5.716977   12.322331    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.014738    6.528536   14.611413    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.458109    9.036141   14.629885    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.568090    6.524583   14.612512    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.989958    9.022654   14.628429    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705961   -0.013131   16.940353    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.983563    7.376305   16.957091    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873305    0.007495   16.960132    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.108109    7.363870   17.029585    ( 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 18:46:07  -194.400046  -1.55
iter:   2 18:48:18  -217.377065  -1.40  -1.85
iter:   3 18:50:32  -187.805203  -1.93  -1.61
iter:   4 18:52:44  -185.890492  -2.68  -2.17
iter:   5 18:54:57  -185.608620  -3.03  -2.42
iter:   6 18:57:09  -185.405766  -3.41  -2.46
iter:   7 18:59:21  -185.336593c -3.68  -2.61
iter:   8 19:01:33  -185.289588c -3.73  -2.71
iter:   9 19:03:45  -185.278803c -3.84  -2.87
iter:  10 19:05:57  -185.269261c -4.42  -2.97
iter:  11 19:08:06  -185.267217c -4.88  -3.07
iter:  12 19:10:17  -185.261912c -5.02  -3.11
iter:  13 19:12:30  -185.261907c -4.93  -3.17
iter:  14 19:14:40  -185.258844c -4.98  -3.26
iter:  15 19:16:50  -185.257975c -5.33  -3.33
iter:  16 19:19:00  -185.258569c -5.42  -3.41
iter:  17 19:21:11  -185.257752c -5.70  -3.38
iter:  18 19:23:21  -185.257177c -5.77  -3.50
iter:  19 19:25:31  -185.256648c -5.64  -3.52
iter:  20 19:27:40  -185.256359c -5.91  -3.67
iter:  21 19:29:49  -185.256169c -6.00  -3.70
iter:  22 19:31:59  -185.256034c -6.24  -3.81
iter:  23 19:34:09  -185.256802c -6.07  -3.81
iter:  24 19:36:19  -185.256023c -6.33  -3.79
iter:  25 19:38:29  -185.256139c -6.62  -3.98
iter:  26 19:40:38  -185.256121c -6.72  -4.02c
iter:  27 19:43:10  -185.256323c -6.85  -4.09c
iter:  28 19:45:22  -185.256187c -6.83  -4.12c
iter:  29 19:47:32  -185.256420c -7.10  -4.15c
iter:  30 19:49:43  -185.256305c -7.26  -4.20c
iter:  31 19:51:54  -185.256373c -7.60c -4.27c

Converged after 31 iterations.

Dipole moment: (-34.149687, -2.288799, 0.012485) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -323.348399
Potential:      +49.160497
External:        +0.000000
XC:             +95.151670
Entropy (-ST):   -3.563736
Local:           -4.438273
--------------------------
Free energy:   -187.038241
Extrapolated:  -185.256373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45378    1.44227
  0   478     -0.43771    1.37539
  0   479     -0.42777    1.33193
  0   480     -0.41360    1.26748

  1   477     -0.38802    1.14524
  1   478     -0.37829    1.09731
  1   479     -0.36202    1.01626
  1   480     -0.34993    0.95582


Fermi level: -0.35877

No gap

Forces in eV/Ang:
  0 Au    0.05567   -0.00935   -0.12846
  1 Pd   -0.01642    0.04936   -0.00147
  2 Pd    0.00029    0.01534    0.00641
  3 Pd   -0.02188   -0.02273   -0.05769
  4 Au   -0.04146    0.00856    0.04223
  5 Pd   -0.01334    0.06064    0.06667
  6 Au    0.00996    0.03534    0.02719
  7 Pd   -0.04015   -0.06396   -0.02517
  8 Pd   -0.02782   -0.01516    0.02483
  9 Pd    0.02494   -0.09387   -0.01160
 10 Pd   -0.08793    0.09867    0.00166
 11 Au    0.01884   -0.04293    0.03098
 12 Pd    0.03789    0.03966    0.03564
 13 Pd   -0.03238   -0.02460    0.03109
 14 Pd   -0.01890    0.04551    0.03951
 15 Pd   -0.03715   -0.00243    0.03824
 16 Pd    0.01712   -0.04022    0.01541
 17 Pd    0.01859   -0.01335   -0.01362
 18 Pd   -0.01104   -0.02206   -0.08163
 19 Au    0.03793    0.01973   -0.16646
 20 Au   -0.17442   -0.08031   -0.13048
 21 Pd    0.07010    0.09755   -0.01552
 22 Pd    0.11926    0.04847   -0.10198
 23 Pd    0.03946   -0.08767   -0.06198
 24 Pd    0.10120   -0.00327    0.04589
 25 Pd    0.03853    0.02054    0.03687
 26 Pd   -0.02237    0.02547    0.01096
 27 Pd   -0.03162    0.01155    0.13068
 28 Pd   -0.05478   -0.00110    0.09974
 29 Pd   -0.04167    0.01554   -0.02120
 30 Pd   -0.02100   -0.02072   -0.02548
 31 Pd    0.01113    0.00670   -0.05510
 32 Pd   -0.04249    0.01364   -0.02154
 33 Pd    0.02616    0.06087   -0.08882
 34 Au   -0.00335    0.01782   -0.20576
 35 Pd    0.02670    0.03115    0.03582
 36 Pd    0.01137   -0.00885    0.00924
 37 Pd    0.02110   -0.01588   -0.09619
 38 Pd    0.00298    0.01672    0.01784
 39 Au    0.05403    0.02486   -0.18361
 40 Pd    0.08526    0.10970    0.08649
 41 Pd    0.01085   -0.08197    0.06889
 42 Pd    0.03727    0.06673    0.12813
 43 Pd   -0.03955   -0.05835    0.05090
 44 Pd   -0.01408   -0.02241    0.05697
 45 Pd    0.01425   -0.03252   -0.06731
 46 Pd   -0.02629   -0.00314   -0.01936
 47 Au    0.03335    0.03651    0.15690
 48 Pd    0.02988   -0.01468    0.03900
 49 Pd   -0.03757   -0.03580    0.00262
 50 Pd   -0.02987   -0.06053    0.04861
 51 Au   -0.00670   -0.00409   -0.17776
 52 Pd   -0.04879    0.07889   -0.11514
 53 Pd   -0.05063    0.00143   -0.04306
 54 Pd    0.08424   -0.06325   -0.04742
 55 Pd   -0.05202    0.00651   -0.07759
 56 Pd    0.05917    0.04592    0.06790
 57 Au    0.03159   -0.20943    0.17721
 58 Au   -0.14651    0.07001    0.21078
 59 Pd   -0.02582    0.01948    0.11075
 60 Pd    0.03523    0.00075   -0.04159
 61 Pd    0.02455    0.00296   -0.01205
 62 Pd    0.01757   -0.03041    0.01113
 63 Au    0.00367   -0.02016    0.19174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.718853    0.021554    9.930605    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117474    2.469428    9.995994    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563396    0.024376    9.989435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952774    2.442522    9.975770    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.374158    3.293433   12.297357    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943839    0.807749   12.332380    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.513216    3.276997   12.319698    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110446    0.824191   12.341532    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536122    1.627928   14.652696    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949378    4.078652   14.661790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.339645    1.641969   14.665884    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.807602    4.102580   14.660988    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222073    4.937781   16.960459    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775842    2.445172   16.959841    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369942    4.924975   16.958671    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949628    2.457432   16.941169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548756    4.909830    9.998533    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962333    7.340981    9.998925    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373251    4.911961    9.984601    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797142    7.346144    9.911732    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.218233    8.191795   12.332312    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802865    5.740777   12.324273    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360791    8.186840   12.353405    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970320    5.751886   12.302275    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394662    6.571538   14.634965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792583    9.017989   14.647316    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223463    6.563223   14.643791    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.613387    9.018872   14.660892    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355902    0.018007   16.968777    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.609878    7.371389   16.940432    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538322   -0.005350   16.932994    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797083    7.375523   16.930649    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.341465    0.009440    9.985096    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801753    2.485656    9.970650    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.866098    0.014689    9.904568    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290240    2.487299   10.010755    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684043    3.278745   12.329245    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.309187    0.834142   12.350686    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.253589    3.295027   12.309735    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797270    0.826560   12.298592    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.243426    1.647949   14.638369    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.655191    4.102267   14.612802    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716623    1.636349   14.624982    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102054    4.075229   14.647240    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543385    4.887332   16.962671    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139623    2.456560   16.930005    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695508    4.914096   16.945743    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.289314    2.460510   17.018861    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229353    4.897244   10.012408    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638256    7.362061    9.992536    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.684622    4.896199   10.015283    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109240    7.348862    9.930299    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.564536    8.179322   12.317187    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.095881    5.728349   12.318637    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043988    8.168326   12.320017    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641237    5.715018   12.315008    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.015084    6.529551   14.615090    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459399    9.018087   14.647985    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.557066    6.527519   14.631433    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.992150    9.026633   14.639292    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710255   -0.015108   16.934377    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.990066    7.377273   16.956852    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876499    0.005462   16.962815    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.106471    7.360453   17.062194    ( 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 19:55:06  -187.495745  -2.28
iter:   2 19:57:17  -195.076229  -2.02  -2.17
iter:   3 19:59:30  -186.051094  -2.45  -1.87
iter:   4 20:01:43  -185.386638  -3.38  -2.45
iter:   5 20:04:02  -185.345237  -3.81  -2.87
iter:   6 20:06:17  -185.323636c -4.33  -2.94
iter:   7 20:08:29  -185.315612c -4.71  -3.09
iter:   8 20:10:42  -185.311462c -4.53  -3.22
iter:   9 20:12:54  -185.309233c -4.95  -3.35
iter:  10 20:15:05  -185.308972c -5.57  -3.49
iter:  11 20:17:16  -185.310818c -5.53  -3.55
iter:  12 20:19:28  -185.308632c -5.64  -3.49
iter:  13 20:21:37  -185.307831c -5.61  -3.64
iter:  14 20:23:47  -185.308000c -6.29  -3.89
iter:  15 20:25:56  -185.307616c -6.45  -3.96
iter:  16 20:28:03  -185.307517c -6.33  -4.00c
iter:  17 20:30:13  -185.307682c -6.44  -4.15c
iter:  18 20:32:29  -185.307366c -6.69  -4.10c
iter:  19 20:34:46  -185.307332c -7.00  -4.13c
iter:  20 20:37:03  -185.307358c -7.13  -4.39c
iter:  21 20:39:18  -185.307334c -7.39  -4.46c
iter:  22 20:41:34  -185.307375c -7.34  -4.53c
iter:  23 20:44:09  -185.307404c -7.73c -4.63c

Converged after 23 iterations.

Dipole moment: (-35.593601, -2.893227, 0.016186) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -327.183136
Potential:      +52.224022
External:        +0.000000
XC:             +95.958586
Entropy (-ST):   -3.564643
Local:           -4.524555
--------------------------
Free energy:   -187.089726
Extrapolated:  -185.307404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45729    1.44018
  0   478     -0.44342    1.38262
  0   479     -0.43221    1.33380
  0   480     -0.41774    1.26801

  1   477     -0.39296    1.14968
  1   478     -0.38189    1.09521
  1   479     -0.36532    1.01264
  1   480     -0.35450    0.95857


Fermi level: -0.36279

No gap

Forces in eV/Ang:
  0 Au    0.00908   -0.02716   -0.06692
  1 Pd    0.00265    0.01836    0.00418
  2 Pd   -0.03188   -0.01678    0.01870
  3 Pd   -0.00650    0.00685   -0.00840
  4 Au    0.03831   -0.01107    0.00331
  5 Pd    0.00778   -0.00622    0.04081
  6 Au    0.00790   -0.00155    0.02062
  7 Pd   -0.01301   -0.02679   -0.06147
  8 Pd   -0.02872    0.00222   -0.04263
  9 Pd   -0.00861    0.04276   -0.02717
 10 Pd    0.08622   -0.04111   -0.06552
 11 Au    0.00718   -0.01316   -0.00770
 12 Pd    0.00964   -0.00964    0.03161
 13 Pd    0.00556   -0.00672    0.02776
 14 Pd   -0.00271    0.01334    0.02937
 15 Pd   -0.01929    0.00456    0.08833
 16 Pd   -0.00840   -0.02046   -0.00134
 17 Pd    0.01234    0.04816   -0.01703
 18 Pd    0.01999   -0.01868   -0.05534
 19 Au    0.01306    0.02178   -0.10901
 20 Au   -0.01006    0.01032   -0.08459
 21 Pd   -0.00009    0.01142   -0.04106
 22 Pd    0.03554    0.02998   -0.13039
 23 Pd   -0.01786   -0.00445    0.06582
 24 Pd   -0.02628   -0.04027   -0.02448
 25 Pd    0.02074    0.01392   -0.04225
 26 Pd    0.01806   -0.02260   -0.03995
 27 Pd    0.03743   -0.02052   -0.03381
 28 Pd    0.00129   -0.02534    0.07798
 29 Pd    0.01797    0.00704    0.02954
 30 Pd   -0.02751   -0.00235    0.07051
 31 Pd    0.00705   -0.00290    0.02870
 32 Pd    0.01659   -0.01029   -0.00451
 33 Pd    0.00483    0.02289   -0.04831
 34 Au    0.01000   -0.00541   -0.11852
 35 Pd    0.00845   -0.05592   -0.00371
 36 Pd    0.04800   -0.03183    0.02691
 37 Pd   -0.02543   -0.05288   -0.11256
 38 Pd   -0.09550   -0.02668    0.04686
 39 Au    0.04257   -0.02039    0.00287
 40 Pd   -0.02551   -0.01252    0.03672
 41 Pd   -0.02799   -0.02281    0.09054
 42 Pd   -0.02274    0.01960    0.08273
 43 Pd    0.03030    0.03821    0.00796
 44 Pd   -0.01915    0.01594    0.04991
 45 Pd   -0.01607   -0.02478    0.02993
 46 Pd   -0.00396    0.01167    0.01013
 47 Au   -0.00027    0.01101    0.11527
 48 Pd   -0.02557    0.02126   -0.01590
 49 Pd   -0.02522   -0.00445   -0.01025
 50 Pd    0.02406   -0.00495   -0.01366
 51 Au    0.00961    0.01495   -0.10275
 52 Pd   -0.04265    0.04714   -0.06899
 53 Pd    0.03847    0.03896   -0.00860
 54 Pd    0.03205    0.03068   -0.02212
 55 Pd   -0.03607    0.04994    0.01300
 56 Pd    0.05634    0.03541    0.07510
 57 Au    0.00006    0.01216    0.03670
 58 Au   -0.03652    0.00403    0.06159
 59 Pd   -0.06491   -0.01429    0.00155
 60 Pd    0.01384    0.03355    0.03326
 61 Pd   -0.02720   -0.00855    0.01641
 62 Pd   -0.00569   -0.01735    0.02376
 63 Au    0.00315   -0.00619    0.13349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.723237    0.019923    9.911582    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116991    2.474372    9.996094    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561639    0.025058    9.990975    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950748    2.441291    9.970668    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377541    3.293920   12.297096    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943009    0.807594   12.341030    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.511915    3.277867   12.323394    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106593    0.819422   12.335372    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531295    1.626766   14.649830    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948102    4.079745   14.660734    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.344432    1.639932   14.660715    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810185    4.100341   14.663567    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225100    4.939945   16.966495    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.773640    2.442414   16.965194    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368330    4.928989   16.964358    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945222    2.457950   16.952635    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549052    4.905579    9.998663    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964813    7.343702    9.996254    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375085    4.908669    9.973680    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.800006    7.346957    9.884397    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.212248    8.190850   12.319263    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805536    5.745723   12.319311    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367153    8.191635   12.337393    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970326    5.750548   12.307466    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395921    6.568114   14.633292    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795999    9.021103   14.644322    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225963    6.562072   14.639998    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615275    9.017418   14.663006    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.352394    0.016500   16.983391    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.608650    7.372664   16.942608    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534061   -0.006771   16.939550    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798401    7.375679   16.930784    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.338854    0.009442    9.982443    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803677    2.493094    9.959056    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.867409    0.015947    9.874186    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292745    2.483983   10.012365    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688717    3.274647   12.334158    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.309058    0.828401   12.336851    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.245269    3.293914   12.315537    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.804377    0.825400   12.291880    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.245420    1.650463   14.646010    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654037    4.097641   14.624308    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716198    1.640589   14.638389    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102926    4.076431   14.651049    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540886    4.886043   16.971872    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139798    2.452380   16.929882    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693584    4.915431   16.946014    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.290809    2.463275   17.044774    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228367    4.897825   10.012715    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634406    7.359477    9.990575    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.685108    4.892011   10.016434    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109121    7.348381    9.905250    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.560101    8.186451   12.305095    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.096875    5.732823   12.316473    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049689    8.168179   12.316137    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635876    5.719739   12.314250    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.020339    6.533106   14.624820    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459170    9.014351   14.659180    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.549864    6.527567   14.645156    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.986400    9.026959   14.643235    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713817   -0.012279   16.935848    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.990379    7.376771   16.959220    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877427    0.002903   16.967371    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.105557    7.357943   17.095669    ( 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 20:47:25  -186.044355  -2.57
iter:   2 20:49:40  -185.678867  -2.71  -2.36
iter:   3 20:51:55  -185.707558c -3.46  -2.65
iter:   4 20:54:09  -185.373145c -3.90  -2.50
iter:   5 20:56:23  -185.347431c -4.61  -2.94
iter:   6 20:58:38  -185.339433c -4.52  -3.17
iter:   7 21:00:47  -185.337930c -4.93  -3.36
iter:   8 21:02:58  -185.337231c -5.29  -3.48
iter:   9 21:05:10  -185.337203c -5.82  -3.56
iter:  10 21:07:24  -185.341246c -5.56  -3.59
iter:  11 21:09:39  -185.336992c -5.56  -3.43
iter:  12 21:12:23  -185.336680c -5.94  -3.74
iter:  13 21:14:50  -185.336597c -6.31  -3.87
iter:  14 21:17:01  -185.336426c -6.65  -3.98
iter:  15 21:19:10  -185.336316c -6.40  -4.05c
iter:  16 21:21:20  -185.336850c -6.42  -4.09c
iter:  17 21:23:31  -185.336179c -6.70  -3.94
iter:  18 21:25:42  -185.336158c -7.03  -4.33c
iter:  19 21:28:21  -185.336174c -7.45c -4.43c

Converged after 19 iterations.

Dipole moment: (-35.899019, -2.994975, 0.016861) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -334.555457
Potential:      +58.429981
External:        +0.000000
XC:             +97.103634
Entropy (-ST):   -3.559266
Local:           -4.534699
--------------------------
Free energy:   -187.115807
Extrapolated:  -185.336174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46228    1.44223
  0   478     -0.44843    1.38482
  0   479     -0.43802    1.33962
  0   480     -0.42291    1.27118

  1   477     -0.39758    1.15030
  1   478     -0.38590    1.09279
  1   479     -0.36961    1.01162
  1   480     -0.35804    0.95379


Fermi level: -0.36729

No gap

Forces in eV/Ang:
  0 Au   -0.01092   -0.00666   -0.04395
  1 Pd    0.00833   -0.01040   -0.00197
  2 Pd   -0.00297    0.00209   -0.00737
  3 Pd    0.00659    0.00727    0.02966
  4 Au    0.00632   -0.01284   -0.03424
  5 Pd    0.03208   -0.01212   -0.01217
  6 Au    0.03484   -0.01431   -0.00594
  7 Pd   -0.02009    0.01868   -0.03623
  8 Pd    0.02515    0.00606   -0.00529
  9 Pd    0.01199    0.02251    0.01936
 10 Pd    0.05867   -0.04245    0.00900
 11 Au   -0.02828    0.01655    0.01942
 12 Pd   -0.02153   -0.01916    0.02463
 13 Pd   -0.00044    0.00166    0.01257
 14 Pd    0.00714   -0.01587    0.00422
 15 Pd    0.01374   -0.00192    0.01476
 16 Pd    0.00704    0.01742    0.00790
 17 Pd    0.00216    0.01119   -0.00210
 18 Pd   -0.00228    0.01289   -0.00703
 19 Au   -0.01460   -0.00831   -0.06501
 20 Au    0.05549    0.02526   -0.00965
 21 Pd   -0.05329   -0.00994   -0.05455
 22 Pd   -0.04029   -0.01376   -0.06181
 23 Pd   -0.02190    0.04724    0.04058
 24 Pd   -0.04992    0.00998   -0.04557
 25 Pd   -0.02036   -0.02459   -0.05796
 26 Pd    0.01315   -0.00701   -0.03593
 27 Pd    0.02676   -0.01686   -0.05381
 28 Pd    0.00952   -0.00727    0.03011
 29 Pd    0.02325    0.00574    0.03516
 30 Pd    0.00048    0.00467    0.05074
 31 Pd   -0.00566   -0.00825    0.01842
 32 Pd    0.02444   -0.00405    0.01241
 33 Pd   -0.00367   -0.02260   -0.01663
 34 Au   -0.01109   -0.00287   -0.04952
 35 Pd   -0.00710   -0.03651    0.00490
 36 Pd   -0.02930    0.00323    0.04636
 37 Pd   -0.02021   -0.02590   -0.03967
 38 Pd   -0.00385   -0.02082    0.01814
 39 Au    0.01906   -0.02823    0.00124
 40 Pd   -0.00545   -0.05507    0.02201
 41 Pd   -0.00780    0.00217    0.03129
 42 Pd   -0.07831   -0.02503   -0.00841
 43 Pd    0.02265    0.05033   -0.00701
 44 Pd   -0.00753    0.00769    0.04651
 45 Pd   -0.00816    0.00464    0.06129
 46 Pd    0.01121    0.00916    0.03858
 47 Au   -0.03025   -0.01380    0.06289
 48 Pd   -0.01135    0.00592   -0.02109
 49 Pd    0.02027    0.00609   -0.02350
 50 Pd    0.01573    0.02027   -0.00331
 51 Au    0.00704    0.00513   -0.02678
 52 Pd   -0.01091   -0.01371   -0.02285
 53 Pd    0.03316    0.05234   -0.00640
 54 Pd    0.00662    0.03327   -0.01791
 55 Pd    0.03566   -0.00911    0.05495
 56 Pd    0.02575    0.01439    0.03042
 57 Au   -0.00330    0.03950   -0.00056
 58 Au    0.00890    0.03402   -0.01837
 59 Pd   -0.01058   -0.03137   -0.07604
 60 Pd   -0.01715    0.00732    0.03631
 61 Pd   -0.01920   -0.00033    0.02366
 62 Pd   -0.00589    0.00230    0.03772
 63 Au    0.00513    0.01412    0.07479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.724816    0.018726    9.894779    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117523    2.475951    9.995727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561194    0.026474    9.990358    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950367    2.441037    9.971257    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.378424    3.292865   12.292831    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946572    0.807070   12.344034    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.516017    3.277013   12.324460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.101364    0.819079   12.328299    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532518    1.626649   14.649202    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949769    4.080588   14.663438    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351177    1.635833   14.661080    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.807770    4.101055   14.668445    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224133    4.939425   16.972927    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.771651    2.440907   16.969603    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368194    4.929376   16.967887    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944645    2.457789   16.959051    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550738    4.905579   10.000146    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.966433    7.345118    9.994760    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374992    4.908827    9.966919    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799818    7.345961    9.860684    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213943    8.192143   12.310960    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800797    5.748417   12.309917    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366073    8.192312   12.322029    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968486    5.754989   12.312954    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392186    6.568749   14.627544    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795097    9.019325   14.636479    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228240    6.561570   14.634271    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618396    9.015071   14.659933    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350812    0.015377   16.995044    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.609972    7.374230   16.947468    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532235   -0.007190   16.947706    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798321    7.374815   16.931625    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.339616    0.009414    9.982483    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804533    2.494398    9.950263    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.866227    0.016701    9.850559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293344    2.479251   10.014662    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685987    3.273632   12.342681    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307274    0.822913   12.325346    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243016    3.291469   12.320184    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.810623    0.821859   12.285080    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.247985    1.646447   14.653701    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653321    4.094639   14.633530    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.706358    1.640016   14.644379    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104988    4.081972   14.652811    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538780    4.885561   16.982926    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139469    2.450896   16.936312    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693752    4.917042   16.950907    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.287998    2.463180   17.067072    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227513    4.898094   10.011088    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635205    7.358419    9.986573    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686344    4.891637   10.017850    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109643    7.348333    9.887731    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556537    8.188446   12.295293    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.100037    5.741456   12.313892    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054275    8.170739   12.311332    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638058    5.719708   12.319757    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.026208    6.536836   14.633383    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459143    9.013779   14.667257    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.545657    6.533459   14.651999    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.983215    9.023516   14.636683    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713583   -0.010674   16.940018    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.989089    7.376751   16.963120    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877583    0.001798   16.974619    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.105750    7.358370   17.123823    ( 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 21:31:51  -186.021515  -2.69
iter:   2 21:34:05  -187.767382  -2.64  -2.39
iter:   3 21:36:11  -185.880910  -2.90  -2.17
iter:   4 21:38:25  -185.374519  -3.78  -2.47
iter:   5 21:40:46  -185.361585  -4.52  -3.07
iter:   6 21:42:56  -185.356575c -4.71  -3.21
iter:   7 21:45:04  -185.354163c -4.88  -3.29
iter:   8 21:47:13  -185.352060c -5.10  -3.42
iter:   9 21:49:27  -185.351721c -5.85  -3.58
iter:  10 21:51:37  -185.351788c -5.92  -3.63
iter:  11 21:53:44  -185.352146c -5.69  -3.69
iter:  12 21:55:54  -185.351368c -6.02  -3.68
iter:  13 21:58:03  -185.350990c -6.48  -3.95
iter:  14 22:00:13  -185.350946c -6.60  -3.99
iter:  15 22:02:23  -185.350935c -6.67  -4.05c
iter:  16 22:04:31  -185.350731c -6.80  -4.12c
iter:  17 22:06:41  -185.350628c -6.85  -4.21c
iter:  18 22:08:51  -185.350766c -7.06  -4.28c
iter:  19 22:11:01  -185.350688c -7.37  -4.30c
iter:  20 22:13:11  -185.350649c -7.12  -4.43c
iter:  21 22:15:23  -185.350720c -7.51c -4.56c

Converged after 21 iterations.

Dipole moment: (-36.409271, -3.321984, 0.016090) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.967453
Potential:      +62.008100
External:        +0.000000
XC:             +97.943715
Entropy (-ST):   -3.554050
Local:           -4.558057
--------------------------
Free energy:   -187.127745
Extrapolated:  -185.350720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46572    1.44449
  0   478     -0.45157    1.38597
  0   479     -0.44104    1.34028
  0   480     -0.42618    1.27297

  1   477     -0.40022    1.14919
  1   478     -0.38874    1.09261
  1   479     -0.37306    1.01450
  1   480     -0.35981    0.94830


Fermi level: -0.37016

No gap

Forces in eV/Ang:
  0 Au   -0.01441   -0.00224   -0.03555
  1 Pd    0.00087   -0.01539    0.01579
  2 Pd   -0.00095   -0.00846   -0.01322
  3 Pd    0.01254    0.00825    0.02697
  4 Au    0.02768   -0.00273   -0.01004
  5 Pd    0.01902   -0.01448   -0.02679
  6 Au   -0.01499    0.00009    0.00276
  7 Pd    0.00313    0.03453   -0.00603
  8 Pd   -0.00330   -0.00151    0.02175
  9 Pd   -0.00775    0.01909    0.03019
 10 Pd    0.03383   -0.02127    0.02296
 11 Au   -0.00855    0.01882   -0.01788
 12 Pd   -0.01643   -0.01055    0.00345
 13 Pd    0.00294    0.00309    0.01769
 14 Pd   -0.00169   -0.01313   -0.00144
 15 Pd    0.01433   -0.00882   -0.01728
 16 Pd    0.00521    0.02526    0.01215
 17 Pd   -0.01338    0.00384   -0.03490
 18 Pd   -0.00758    0.01348    0.01100
 19 Au    0.00812    0.00098   -0.01841
 20 Au    0.03928    0.00650   -0.00825
 21 Pd   -0.02409   -0.01989   -0.03383
 22 Pd   -0.01947   -0.01395   -0.03286
 23 Pd   -0.02166    0.01572    0.00823
 24 Pd   -0.02385    0.01931   -0.01643
 25 Pd   -0.01729   -0.00683   -0.02203
 26 Pd    0.00042   -0.01001   -0.00106
 27 Pd    0.00115   -0.00609   -0.01155
 28 Pd    0.00711   -0.00762    0.00109
 29 Pd    0.01053    0.00114    0.01617
 30 Pd    0.00649    0.00162   -0.00814
 31 Pd   -0.00284   -0.00339   -0.02198
 32 Pd    0.02238   -0.00366   -0.00349
 33 Pd   -0.00384   -0.03062    0.00874
 34 Au   -0.00921   -0.01260   -0.02186
 35 Pd   -0.00908   -0.00819    0.00458
 36 Pd   -0.00107    0.01870    0.01889
 37 Pd   -0.01529   -0.00692   -0.00131
 38 Pd    0.00056   -0.00018    0.00759
 39 Au    0.00402    0.00246    0.02549
 40 Pd   -0.02430   -0.04241   -0.00213
 41 Pd   -0.01089    0.02922    0.03836
 42 Pd   -0.01527   -0.03008   -0.01818
 43 Pd    0.02313    0.01578    0.00579
 44 Pd   -0.00107    0.01225    0.01126
 45 Pd   -0.01540    0.01551    0.02894
 46 Pd    0.00962   -0.00639    0.04415
 47 Au   -0.01766   -0.00652    0.01808
 48 Pd    0.00081    0.00169   -0.00190
 49 Pd    0.01647    0.00295   -0.01278
 50 Pd    0.00834    0.01966    0.01900
 51 Au    0.00602    0.00571    0.00031
 52 Pd   -0.00640   -0.02193   -0.00175
 53 Pd    0.02284    0.00745    0.00506
 54 Pd   -0.01150    0.01353    0.00044
 55 Pd    0.03064   -0.01281    0.03483
 56 Pd   -0.00396   -0.00230    0.01207
 57 Au   -0.00344    0.04265   -0.01700
 58 Au    0.01924    0.00063   -0.00735
 59 Pd    0.01323   -0.01840   -0.05499
 60 Pd   -0.01878   -0.00728   -0.00032
 61 Pd   -0.01428   -0.00067    0.01076
 62 Pd   -0.00537    0.00049    0.03663
 63 Au    0.00753    0.01766    0.01743

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.724091    0.017717    9.882658    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117589    2.475095    9.997873    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560650    0.025737    9.988595    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951655    2.441867    9.974293    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.382423    3.292232   12.290834    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950076    0.805606   12.342438    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.515153    3.277256   12.325733    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099705    0.822717   12.324607    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531680    1.626202   14.652012    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949338    4.082677   14.668029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357428    1.632619   14.663793    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806279    4.103196   14.667620    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222189    4.938280   16.975979    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.771113    2.440508   16.974019    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.367618    4.928410   16.969497    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945779    2.456520   16.959789    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552081    4.908364   10.002444    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965373    7.346315    9.989065    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373961    4.910261    9.964926    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.801568    7.346277    9.848119    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.217493    8.192443   12.304937    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797091    5.747781   12.301998    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364991    8.191495   12.310581    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965302    5.757209   12.315437    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388936    6.571198   14.624044    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793155    9.018336   14.631343    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228825    6.560141   14.632325    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619330    9.013535   14.658930    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350621    0.013752   17.000547    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611392    7.375092   16.951061    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532075   -0.007389   16.949125    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798129    7.374173   16.928279    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.342503    0.008983    9.981626    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804638    2.491564    9.947357    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864682    0.015339    9.836881    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292691    2.476708   10.016386    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685747    3.275535   12.348067    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304707    0.819714   12.319643    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.241575    3.290766   12.323233    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.814052    0.821389   12.284388    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.246171    1.640751   14.657027    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651482    4.096625   14.643272    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701866    1.636727   14.646021    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108559    4.085265   14.654899    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537676    4.886969   16.988805    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137268    2.451976   16.941486    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694742    4.916656   16.958279    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.285216    2.462854   17.079106    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227554    4.898399   10.010765    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636970    7.358000    9.983607    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687672    4.893399   10.021444    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110619    7.349180    9.879420    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553619    8.187435   12.290128    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103786    5.745243   12.313249    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055338    8.172765   12.309241    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641884    5.718486   12.325235    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.028540    6.538457   14.639063    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459046    9.016986   14.669828    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.544922    6.536040   14.656286    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.983249    9.020146   14.628697    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711517   -0.010930   16.940854    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.986836    7.376609   16.965712    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877069    0.000986   16.982159    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.106912    7.360609   17.138099    ( 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 22:18:36  -185.636427  -3.05
iter:   2 22:20:52  -186.809045  -2.96  -2.59
iter:   3 22:23:07  -185.531764  -3.24  -2.26
iter:   4 22:25:21  -185.363498  -4.16  -2.71
iter:   5 22:27:36  -185.360072c -4.91  -3.28
iter:   6 22:29:51  -185.357507c -5.12  -3.40
iter:   7 22:32:04  -185.356292c -5.28  -3.50
iter:   8 22:34:19  -185.355951c -5.53  -3.64
iter:   9 22:36:33  -185.355651c -6.19  -3.76
iter:  10 22:38:47  -185.356175c -6.27  -3.77
iter:  11 22:41:02  -185.355722c -6.16  -3.77
iter:  12 22:43:16  -185.355515c -6.33  -3.95
iter:  13 22:45:29  -185.355503c -6.60  -4.08c
iter:  14 22:47:44  -185.355471c -6.97  -4.13c
iter:  15 22:49:59  -185.355371c -6.92  -4.19c
iter:  16 22:52:11  -185.355614c -6.90  -4.19c
iter:  17 22:54:29  -185.355355c -7.05  -4.11c
iter:  18 22:56:39  -185.355327c -7.20  -4.40c
iter:  19 22:58:52  -185.355332c -7.57c -4.50c

Converged after 19 iterations.

Dipole moment: (-36.033006, -3.053705, 0.015351) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -342.181887
Potential:      +64.710779
External:        +0.000000
XC:             +98.456360
Entropy (-ST):   -3.551949
Local:           -4.564611
--------------------------
Free energy:   -187.131307
Extrapolated:  -185.355332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46804    1.44668
  0   478     -0.45360    1.38708
  0   479     -0.44286    1.34047
  0   480     -0.42833    1.27475

  1   477     -0.40140    1.14630
  1   478     -0.39088    1.09446
  1   479     -0.37564    1.01853
  1   480     -0.36086    0.94471


Fermi level: -0.37193

No gap

Forces in eV/Ang:
  0 Au   -0.01054    0.00774   -0.00532
  1 Pd   -0.00420   -0.00789    0.01075
  2 Pd    0.00268    0.00249   -0.01736
  3 Pd    0.00276    0.00660    0.01814
  4 Au   -0.01864    0.00227    0.01979
  5 Pd   -0.00016    0.00948   -0.00200
  6 Au    0.01292   -0.00486    0.01963
  7 Pd    0.00434    0.00546    0.00929
  8 Pd   -0.00027   -0.00260    0.00785
  9 Pd   -0.00062   -0.00623    0.00307
 10 Pd   -0.01794    0.01473    0.01140
 11 Au   -0.00413    0.00687   -0.00846
 12 Pd   -0.01727    0.00014   -0.00371
 13 Pd    0.00425    0.01081    0.00548
 14 Pd    0.00070   -0.00380   -0.00470
 15 Pd    0.00330   -0.00865   -0.02273
 16 Pd   -0.00347    0.00683    0.00256
 17 Pd   -0.00506   -0.00122   -0.03010
 18 Pd   -0.00220    0.00852    0.01344
 19 Au    0.00741   -0.00203    0.01095
 20 Au   -0.00423   -0.00890    0.02010
 21 Pd    0.00504    0.00896   -0.00845
 22 Pd    0.00904   -0.00371   -0.01968
 23 Pd   -0.00191   -0.00721   -0.00284
 24 Pd    0.00257    0.01210   -0.01055
 25 Pd   -0.00098   -0.00166   -0.02165
 26 Pd   -0.01074    0.00829   -0.00326
 27 Pd   -0.01804    0.00148   -0.00256
 28 Pd    0.00068   -0.00592   -0.01127
 29 Pd   -0.00061   -0.00486    0.00265
 30 Pd   -0.00395   -0.00179   -0.02620
 31 Pd   -0.00614    0.00243   -0.02795
 32 Pd    0.01048   -0.00141   -0.00840
 33 Pd    0.00392   -0.01803    0.01357
 34 Au   -0.00098   -0.00198    0.01120
 35 Pd   -0.00402    0.01054    0.01190
 36 Pd   -0.01704    0.01110    0.02101
 37 Pd    0.00728    0.01006    0.00612
 38 Pd    0.03723    0.01106    0.00669
 39 Au   -0.00206   -0.00130    0.00808
 40 Pd    0.00858    0.00207    0.00419
 41 Pd    0.00629   -0.00142    0.01954
 42 Pd   -0.00100   -0.00001   -0.01393
 43 Pd   -0.01001   -0.01089    0.02019
 44 Pd    0.00327    0.00629   -0.00092
 45 Pd   -0.01562    0.00583    0.00203
 46 Pd    0.00805   -0.00391    0.02739
 47 Au   -0.00439   -0.01123   -0.02595
 48 Pd    0.01225   -0.00582    0.00989
 49 Pd    0.01949   -0.00825   -0.00831
 50 Pd    0.00068    0.00720    0.02001
 51 Au   -0.00769   -0.00222    0.01680
 52 Pd   -0.00190   -0.01435    0.00335
 53 Pd   -0.00154    0.00028    0.02044
 54 Pd   -0.00377   -0.00716    0.01323
 55 Pd    0.00997   -0.01126    0.01968
 56 Pd   -0.00347   -0.00502    0.00678
 57 Au    0.00346   -0.00599   -0.00993
 58 Au    0.00283    0.00435   -0.00507
 59 Pd    0.01198   -0.00182   -0.01919
 60 Pd   -0.01367   -0.01275   -0.02251
 61 Pd    0.00358    0.00565    0.00259
 62 Pd    0.00603   -0.00062    0.01074
 63 Au   -0.00059    0.00923   -0.02230

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.755    50.755   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    221.152   221.152   1.1% |
Hamiltonian:                                27.879     0.147   0.0% |
 Atomic:                                     4.766     3.034   0.0% |
  XC Correction:                             1.731     1.731   0.0% |
 Calculate atomic Hamiltonians:             16.837    16.837   0.1% |
 Communicate:                                0.011     0.011   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 6.031     6.031   0.0% |
LCAO initialization:                       219.201     0.378   0.0% |
 LCAO eigensolver:                           8.873     0.005   0.0% |
  Calculate projections:                     0.122     0.122   0.0% |
  DenseAtomicCorrection:                     0.081     0.081   0.0% |
  Distribute overlap matrix:                 0.234     0.234   0.0% |
  Orbital Layouts:                           0.939     0.939   0.0% |
  Potential matrix:                          7.426     7.426   0.0% |
  Sum over cells:                            0.066     0.066   0.0% |
 LCAO to grid:                             207.892   207.892   1.0% |
 Set positions (LCAO WFS):                   2.058     0.521   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.114     1.114   0.0% |
  ST tci:                                    0.342     0.342   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.652     0.652   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               19623.944  1265.954   6.3% |--|
 Davidson:                               16432.674  3422.953  16.9% |------|
  Apply H:                                1356.736  1331.433   6.6% |--|
   HMM T:                                   25.303    25.303   0.1% |
  Subspace diag:                          2659.398     0.041   0.0% |
   calc_h_matrix:                         1831.758   522.155   2.6% ||
    Apply H:                              1309.603  1282.655   6.3% |--|
     HMM T:                                 26.948    26.948   0.1% |
   diagonalize:                             58.686    58.686   0.3% |
   rotate_psi:                             768.912   768.912   3.8% |-|
  calc. matrices:                         5881.262  3221.534  15.9% |-----|
   Apply H:                               2659.727  2608.738  12.9% |----|
    HMM T:                                  50.989    50.989   0.3% |
  diagonalize:                            1660.774  1660.774   8.2% |--|
  rotate_psi:                             1451.551  1451.551   7.2% |--|
 Density:                                 1224.915     0.008   0.0% |
  Atomic density matrices:                   3.813     3.813   0.0% |
  Mix:                                     458.952   458.952   2.3% ||
  Multipole moments:                         0.156     0.156   0.0% |
  Pseudo density:                          761.986   761.979   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              634.513     2.354   0.0% |
  Atomic:                                  132.172    90.469   0.4% |
   XC Correction:                           41.704    41.704   0.2% |
  Calculate atomic Hamiltonians:           372.913   372.913   1.8% ||
  Communicate:                               0.084     0.084   0.0% |
  Poisson:                                   1.349     1.349   0.0% |
  XC 3D grid:                              125.641   125.641   0.6% |
 Orthonormalize:                            65.889     0.003   0.0% |
  calc_s_matrix:                            10.936    10.936   0.1% |
  inverse-cholesky:                          1.847     1.847   0.0% |
  projections:                              36.878    36.878   0.2% |
  rotate_psi_s:                             16.225    16.225   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      80.779    80.779   0.4% |
-------------------------------------------------------------------
Total:                                             20224.438 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:59:30 2023
