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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 13:08:41 2023
Arch:   x86_64
Pid:    92722
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: -14094373.452967

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: 253.71 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 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 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 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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd    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 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd    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 Pd     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 Pd     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 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 Au     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 13:15:25  -239.596636
iter:   2 13:17:45  -222.194463  -1.30  -1.20
iter:   3 13:20:11  -212.975793  -1.38  -1.27
iter:   4 13:22:45  -236.932210  -0.76  -1.33
iter:   5 13:25:21  -199.134885  -1.09  -1.38
iter:   6 13:27:56  -190.492533  -1.89  -1.75
iter:   7 13:30:31  -188.212334  -2.32  -1.80
iter:   8 13:33:06  -186.959618  -2.06  -1.87
iter:   9 13:35:42  -185.637667  -2.35  -1.95
iter:  10 13:38:17  -185.445435  -2.88  -2.09
iter:  11 13:40:50  -185.327555c -3.08  -2.16
iter:  12 13:43:24  -185.276853c -3.15  -2.26
iter:  13 13:45:58  -185.319129c -3.17  -2.32
iter:  14 13:48:43  -184.945273c -3.25  -2.39
iter:  15 13:51:21  -184.892011c -3.73  -2.62
iter:  16 13:54:01  -184.861729c -4.00  -2.71
iter:  17 13:56:41  -184.838151c -3.85  -2.86
iter:  18 13:59:21  -184.841508c -4.40  -3.06
iter:  19 14:02:03  -184.835716c -4.55  -3.08
iter:  20 14:04:46  -184.831028c -5.11  -3.13
iter:  21 14:07:27  -184.830725c -5.32  -3.25
iter:  22 14:10:07  -184.829108c -5.31  -3.32
iter:  23 14:12:50  -184.828443c -5.18  -3.39
iter:  24 14:15:29  -184.828648c -5.65  -3.57
iter:  25 14:18:11  -184.828202c -6.06  -3.63
iter:  26 14:20:54  -184.828512c -6.07  -3.68
iter:  27 14:23:34  -184.828345c -5.81  -3.70
iter:  28 14:26:17  -184.828108c -6.51  -3.83
iter:  29 14:28:59  -184.828272c -6.42  -3.86
iter:  30 14:31:37  -184.828310c -6.50  -3.94
iter:  31 14:34:21  -184.828431c -6.60  -4.02c
iter:  32 14:37:06  -184.828329c -6.68  -3.93
iter:  33 14:39:49  -184.828210c -6.74  -4.13c
iter:  34 14:42:29  -184.828069c -6.76  -4.29c
iter:  35 14:45:13  -184.828127c -7.40c -4.43c

Converged after 35 iterations.

Dipole moment: (-31.914666, 0.369626, -0.004370) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -304.780183
Potential:      +36.162577
External:        +0.000000
XC:             +89.785619
Entropy (-ST):   -3.480378
Local:           -4.255951
--------------------------
Free energy:   -186.568316
Extrapolated:  -184.828127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43744    1.45024
  0   476     -0.41904    1.37392
  0   477     -0.40123    1.29492
  0   478     -0.38902    1.23820

  1   475     -0.35655    1.08037
  1   476     -0.35042    1.04986
  1   477     -0.33852    0.99037
  1   478     -0.32974    0.94654


Fermi level: -0.34044

No gap

Forces in eV/Ang:
  0 Au   -0.04392   -0.09076   -0.85647
  1 Au   -0.00220    0.13381   -0.64877
  2 Pd    0.28801   -0.05740   -0.22310
  3 Pd    0.21730   -0.12482    0.05975
  4 Pd   -0.13025   -0.21265   -0.07193
  5 Pd    0.29055    0.12456    0.09643
  6 Pd    0.19159    0.09199    0.37703
  7 Au    0.17860    0.33332    0.44061
  8 Pd   -0.02213    0.00013   -0.03208
  9 Pd   -0.31187    0.03653   -0.36545
 10 Pd    0.02118   -0.24017   -0.23933
 11 Au    0.18220   -0.21424   -0.03466
 12 Pd    0.22085    0.02651    0.04054
 13 Pd    0.19679   -0.21459    0.06808
 14 Au    0.08077    0.05579    0.63228
 15 Au   -0.10120   -0.18022    0.43999
 16 Au    0.10660    0.17609   -0.43570
 17 Pd   -0.03821   -0.15746   -0.11508
 18 Pd    0.04717   -0.06461   -0.03679
 19 Pd    0.07508   -0.12530   -0.31087
 20 Au    0.51018   -0.01671    0.01886
 21 Au    0.00564   -0.28909   -0.21866
 22 Au   -0.34830   -0.26825    0.03111
 23 Pd   -0.18760   -0.09894    0.16756
 24 Pd    0.01315    0.00695   -0.03461
 25 Pd    0.19984    0.03922    0.40169
 26 Pd    0.21762    0.12034    0.25154
 27 Pd    0.06229    0.01744    0.06611
 28 Pd    0.02475    0.01629   -0.07145
 29 Pd   -0.11908    0.00972   -0.10881
 30 Pd   -0.05579   -0.11421   -0.10802
 31 Pd    0.21074    0.10028   -0.06052
 32 Pd   -0.11210    0.01396    0.09600
 33 Pd   -0.07115    0.09434    0.10155
 34 Au   -0.20941    0.01629   -0.44179
 35 Pd   -0.12941    0.24822    0.02032
 36 Pd   -0.22290    0.22343    0.27231
 37 Pd   -0.28816    0.35590    0.21380
 38 Pd    0.15826   -0.16134   -0.07862
 39 Pd   -0.12189    0.04501    0.16489
 40 Pd   -0.01156    0.00230   -0.05728
 41 Pd    0.19859   -0.00087   -0.05164
 42 Pd    0.01406    0.22168    0.11568
 43 Pd   -0.03277    0.01007   -0.10290
 44 Pd   -0.20650   -0.11886   -0.01045
 45 Pd   -0.13791    0.00760   -0.12090
 46 Pd   -0.07037   -0.12156   -0.11797
 47 Pd    0.00006    0.01730   -0.09433
 48 Pd    0.10198   -0.07810   -0.00932
 49 Pd    0.10158   -0.02890   -0.01888
 50 Pd   -0.21388    0.12576    0.08240
 51 Pd   -0.15656   -0.00678    0.09512
 52 Pd   -0.26451   -0.14653    0.10483
 53 Pd   -0.10889    0.08321    0.24894
 54 Pd    0.13259   -0.01368    0.10095
 55 Pd    0.27823   -0.13310    0.04406
 56 Pd   -0.10632   -0.07655   -0.20471
 57 Pd   -0.20860    0.14639   -0.26518
 58 Pd   -0.12320   -0.29070   -0.38793
 59 Au   -0.10748    0.25614   -0.02994
 60 Pd    0.14197    0.18061    0.03370
 61 Au    0.08922    0.03603    0.63989
 62 Pd   -0.09047    0.27995    0.05483
 63 Au   -0.21499   -0.00634    0.44557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.697879   -0.009076    9.914353    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120817    2.470753    9.935123    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568602   -0.005740    9.977690    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980295    2.444890   10.005975    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364304    3.255231   12.309640    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987620    0.831580   12.326475    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558959    3.285695   12.354536    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.138896    0.852456   12.360893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537588    1.638261   14.630457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.927378    4.099273   14.597120    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379448    1.614231   14.609732    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.814314    4.074197   14.630199    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236944    4.917395   16.954552    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815773    2.435913   16.957306    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385407    4.920323   17.013726    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.948445    2.439350   16.994497    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.550461    4.932353    9.956430    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954744    7.356370    9.988492    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382047    4.908283    9.996321    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803602    7.359586    9.968913    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.265876    8.189569   12.318718    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796658    5.704959   12.294966    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.342500    8.164415   12.319943    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.939805    5.723974   12.333588    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378645    6.553687   14.630204    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816078    9.014286   14.673835    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236620    6.565027   14.658819    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639852    9.012109   14.640276    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379805    0.001629   16.943353    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.621715    7.373089   16.939617    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534222   -0.011421   16.939696    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.817168    7.382144   16.944446    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366119    0.001396   10.009600    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788979    2.466806   10.010155    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.843802    0.001629    9.955821    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270566    2.482194   10.002032    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679982    3.298839   12.344064    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254691    0.854714   12.338212    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230685    3.260362   12.308971    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783905    0.823625   12.333321    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213702    1.638478   14.627937    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653482    4.095533   14.628501    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703678    1.660416   14.645233    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117759    4.096627   14.623375    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519151    4.902858   16.949453    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107245    2.458132   16.938408    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695235    4.902588   16.938701    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283514    2.459102   16.941064    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225057    4.906934    9.999068    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643780    7.369226    9.998112    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680883    4.927320   10.008240    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105380    7.371438   10.009512    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.513349    8.176587   12.327316    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110147    5.742189   12.341727    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.065646    8.189872   12.326928    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661446    5.720558   12.321239    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041755    6.545337   14.613194    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.450291    9.025003   14.607147    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527480    6.523922   14.594872    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947817    9.035978   14.630671    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716469    0.018061   16.953868    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.967487    7.375719   17.014487    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855696    0.027995   16.955981    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.099538    7.371482   16.995055    ( 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 14:49:11  -194.778232  -1.36
iter:   2 14:51:56  -197.197853  -1.68  -1.85
iter:   3 14:54:41  -190.549422  -1.99  -1.80
iter:   4 14:57:26  -186.584720  -2.52  -1.96
iter:   5 15:00:11  -185.572274  -2.96  -2.23
iter:   6 15:02:54  -185.347321  -3.26  -2.46
iter:   7 15:05:37  -185.274065c -3.30  -2.61
iter:   8 15:08:22  -185.233679c -3.69  -2.72
iter:   9 15:11:05  -185.227159c -4.09  -2.87
iter:  10 15:13:49  -185.223113c -4.56  -2.95
iter:  11 15:16:36  -185.216325c -4.66  -3.00
iter:  12 15:19:24  -185.210267c -4.63  -3.08
iter:  13 15:22:09  -185.210939c -4.87  -3.21
iter:  14 15:24:55  -185.211148c -5.15  -3.29
iter:  15 15:27:44  -185.209362c -5.28  -3.33
iter:  16 15:30:26  -185.211763c -5.32  -3.46
iter:  17 15:33:04  -185.209259c -5.48  -3.40
iter:  18 15:35:55  -185.207780c -5.80  -3.50
iter:  19 15:38:43  -185.207445c -5.89  -3.67
iter:  20 15:41:36  -185.207499c -6.01  -3.73
iter:  21 15:44:30  -185.207204c -5.92  -3.78
iter:  22 15:47:25  -185.207581c -6.15  -3.88
iter:  23 15:50:18  -185.207276c -6.43  -3.84
iter:  24 15:53:13  -185.207255c -6.64  -3.96
iter:  25 15:56:06  -185.207255c -6.92  -4.05c
iter:  26 15:59:01  -185.207344c -6.79  -4.10c
iter:  27 16:01:56  -185.207327c -6.99  -4.15c
iter:  28 16:04:47  -185.207445c -7.13  -4.21c
iter:  29 16:07:39  -185.207442c -7.07  -4.19c
iter:  30 16:10:27  -185.207424c -7.43c -4.18c

Converged after 30 iterations.

Dipole moment: (-32.533093, 1.266139, -0.000210) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -327.936803
Potential:      +56.315373
External:        +0.000000
XC:             +92.361194
Entropy (-ST):   -3.492228
Local:           -4.201074
--------------------------
Free energy:   -186.953538
Extrapolated:  -185.207424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44369    1.45082
  0   476     -0.41834    1.34432
  0   477     -0.40879    1.30158
  0   478     -0.39281    1.22729

  1   475     -0.36618    1.09789
  1   476     -0.35726    1.05356
  1   477     -0.34417    0.98816
  1   478     -0.33636    0.94915


Fermi level: -0.34654

No gap

Forces in eV/Ang:
  0 Au    0.04331    0.01204   -0.20794
  1 Au    0.01268    0.03100   -0.16324
  2 Pd    0.02952    0.01390   -0.01220
  3 Pd    0.01325   -0.02287    0.04251
  4 Pd    0.01741   -0.02804   -0.00018
  5 Pd    0.04872   -0.00713    0.01294
  6 Pd   -0.07404    0.07717   -0.16365
  7 Au   -0.10920   -0.05781   -0.21424
  8 Pd    0.11990    0.03763    0.19815
  9 Pd    0.08376   -0.05985    0.18642
 10 Pd   -0.07579    0.04303    0.08982
 11 Au   -0.05927   -0.00248    0.10535
 12 Pd    0.08981   -0.02692    0.01149
 13 Pd    0.02506   -0.03784    0.00653
 14 Au    0.03508   -0.07644    0.19736
 15 Au    0.02144   -0.01243    0.12110
 16 Au   -0.02617   -0.01139   -0.14952
 17 Pd   -0.02645   -0.03253   -0.05195
 18 Pd   -0.00618   -0.04164   -0.03740
 19 Pd    0.05992   -0.01591   -0.07939
 20 Au   -0.07807    0.00075   -0.02165
 21 Au    0.09419   -0.03625   -0.01548
 22 Au    0.09413    0.16741   -0.15618
 23 Pd   -0.08868   -0.10233   -0.10591
 24 Pd    0.00886   -0.06434    0.16932
 25 Pd    0.01233   -0.01648    0.00254
 26 Pd    0.02568   -0.04443   -0.02880
 27 Pd    0.05033    0.02901    0.05068
 28 Pd    0.00838    0.00218   -0.04678
 29 Pd    0.01099    0.01247   -0.02081
 30 Pd    0.02773   -0.00749    0.01087
 31 Pd    0.04259   -0.00629    0.02895
 32 Pd   -0.02714   -0.01457    0.07534
 33 Pd   -0.02119    0.02865    0.07229
 34 Au   -0.05508    0.01231   -0.14273
 35 Pd    0.00122    0.04119    0.01233
 36 Pd    0.07667    0.03033   -0.05279
 37 Pd    0.00828    0.00718   -0.17138
 38 Pd   -0.01039   -0.00728   -0.01592
 39 Pd    0.04710   -0.01022   -0.09508
 40 Pd   -0.02169    0.04253    0.03146
 41 Pd    0.01413    0.02308    0.02117
 42 Pd   -0.00858    0.08767    0.08864
 43 Pd   -0.04808   -0.01058    0.00556
 44 Pd   -0.05759   -0.02861   -0.07966
 45 Pd   -0.04929    0.01300   -0.06483
 46 Pd   -0.02887   -0.03810   -0.09453
 47 Pd   -0.01769    0.01646   -0.04253
 48 Pd    0.06284   -0.00775   -0.03448
 49 Pd    0.05427   -0.03260   -0.03578
 50 Pd   -0.02133    0.05171    0.06139
 51 Pd   -0.08783   -0.01709    0.07088
 52 Pd   -0.10645    0.04748   -0.08181
 53 Pd   -0.01572   -0.07881   -0.09173
 54 Pd    0.07503    0.00594    0.01077
 55 Pd    0.00125   -0.03029    0.02155
 56 Pd    0.01613    0.02983    0.06073
 57 Pd   -0.03643   -0.08256    0.05129
 58 Pd   -0.05950    0.05784    0.16098
 59 Au   -0.04281   -0.04819    0.17225
 60 Pd    0.01254    0.08211    0.04452
 61 Au   -0.04841    0.06778    0.20512
 62 Pd   -0.02358    0.03692   -0.00145
 63 Au   -0.02023    0.00968    0.09090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701881   -0.009017    9.880831    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122131    2.475832    9.909122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.575592   -0.005036    9.973406    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984613    2.440793   10.011282    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364403    3.249408   12.308657    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.996679    0.832494   12.329140    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553680    3.295107   12.342245    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129716    0.850797   12.344092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549999    1.642251   14.651029    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932075    4.093418   14.611979    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371699    1.615572   14.616044    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810475    4.071062   14.640901    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249424    4.914898   16.956313    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821068    2.429025   16.958910    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.390208    4.912969   17.043121    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.949361    2.435616   17.013232    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.549117    4.933507    9.934741    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951429    7.350812    9.981444    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382025    4.903003    9.991864    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.810959    7.356220    9.956331    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.264442    8.189425   12.316676    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806717    5.697241   12.290394    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.347807    8.178563   12.303807    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.927891    5.711801   12.324609    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379760    6.546960   14.647686    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.820063    9.013065   14.679490    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.242259    6.561931   14.659138    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646021    9.015418   14.646534    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381025    0.002078   16.937436    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.621283    7.374541   16.935952    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536413   -0.013745   16.939400    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824508    7.382821   16.946703    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.361740    0.000040   10.018872    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785779    2.471107   10.019178    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.835157    0.003152    9.934770    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268961    2.489888   10.003612    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685119    3.305049   12.342119    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.251706    0.860247   12.322914    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231706    3.257428   12.306230    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787263    0.823146   12.325454    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211248    1.643018   14.630504    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657642    4.097968   14.630053    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702957    1.672680   14.656179    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112224    4.095642   14.622585    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.510278    4.898232   16.940870    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.100171    2.459611   16.929915    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691232    4.896920   16.927100    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281639    2.461079   16.935292    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.233084    4.905065    9.995289    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650894    7.365383    9.994067    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675755    4.934487   10.015851    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.093972    7.369536   10.018300    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.498520    8.179654   12.320050    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107021    5.734951   12.335341    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.075377    8.190319   12.329423    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.665309    5.715564   12.324114    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042039    6.547473   14.616886    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.443633    9.018215   14.609029    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.519522    6.526156   14.606734    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.941838    9.034304   14.648527    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719701    0.029186   16.959038    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.963552    7.383386   17.044807    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851984    0.035661   16.956562    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.094512    7.372423   17.010664    ( 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 16:14:33  -187.240029  -2.19
iter:   2 16:17:24  -188.593610  -2.29  -2.21
iter:   3 16:20:12  -186.924517  -2.56  -2.09
iter:   4 16:23:03  -185.359864  -3.37  -2.22
iter:   5 16:25:51  -185.301556  -3.96  -2.82
iter:   6 16:28:31  -185.285146c -4.22  -2.99
iter:   7 16:31:17  -185.278053c -4.49  -3.08
iter:   8 16:34:01  -185.272987c -4.55  -3.22
iter:   9 16:36:44  -185.272800c -5.03  -3.34
iter:  10 16:39:26  -185.273503c -5.42  -3.40
iter:  11 16:42:09  -185.271344c -5.59  -3.41
iter:  12 16:44:50  -185.270955c -5.70  -3.52
iter:  13 16:47:36  -185.270845c -5.52  -3.66
iter:  14 16:50:22  -185.270572c -6.09  -3.72
iter:  15 16:53:07  -185.270656c -6.36  -3.81
iter:  16 16:55:52  -185.270863c -6.43  -3.84
iter:  17 16:58:40  -185.270472c -6.28  -3.78
iter:  18 17:01:30  -185.270398c -6.35  -3.96
iter:  19 17:04:23  -185.270313c -6.63  -4.10c
iter:  20 17:07:13  -185.270222c -6.69  -4.21c
iter:  21 17:10:03  -185.270274c -7.05  -4.31c
iter:  22 17:12:54  -185.270295c -7.12  -4.35c
iter:  23 17:15:44  -185.270236c -7.19  -4.27c
iter:  24 17:18:34  -185.270238c -7.74c -4.49c

Converged after 24 iterations.

Dipole moment: (-33.492218, 0.281451, 0.000828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -331.747100
Potential:      +59.380416
External:        +0.000000
XC:             +93.130717
Entropy (-ST):   -3.491664
Local:           -4.288440
--------------------------
Free energy:   -187.016071
Extrapolated:  -185.270238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44798    1.44903
  0   476     -0.42343    1.34588
  0   477     -0.41415    1.30438
  0   478     -0.39419    1.21130

  1   475     -0.37153    1.10090
  1   476     -0.36197    1.05341
  1   477     -0.34814    0.98427
  1   478     -0.34164    0.95184


Fermi level: -0.35128

No gap

Forces in eV/Ang:
  0 Au    0.00770    0.01535   -0.14387
  1 Au   -0.00101    0.00165   -0.10099
  2 Pd   -0.01964    0.01038    0.00289
  3 Pd   -0.03223   -0.00065    0.00207
  4 Pd    0.01711    0.03645    0.06980
  5 Pd   -0.08504   -0.02092    0.04742
  6 Pd   -0.06764   -0.04502   -0.10416
  7 Au   -0.01309    0.01914   -0.08744
  8 Pd    0.00887    0.01161   -0.01349
  9 Pd    0.06209   -0.01182    0.13254
 10 Pd    0.00117    0.04911    0.07683
 11 Au   -0.04723    0.04521    0.06235
 12 Pd    0.01583   -0.01721    0.02894
 13 Pd   -0.02003    0.01027    0.04113
 14 Au    0.01141   -0.02285    0.13715
 15 Au    0.02921    0.02157    0.13572
 16 Au   -0.03610   -0.02363   -0.13493
 17 Pd   -0.00821    0.02152   -0.03041
 18 Pd    0.00315   -0.00919   -0.03206
 19 Pd    0.03723   -0.00652   -0.03012
 20 Au   -0.04417    0.00723   -0.01649
 21 Au   -0.03869    0.05124    0.04165
 22 Au   -0.00886    0.01613   -0.02122
 23 Pd    0.03040    0.03459   -0.01963
 24 Pd   -0.03293   -0.01303    0.05352
 25 Pd   -0.04571    0.01544   -0.09576
 26 Pd   -0.02492   -0.04353   -0.06737
 27 Pd   -0.01000   -0.00548   -0.02823
 28 Pd    0.01414    0.00142    0.01599
 29 Pd    0.02693    0.00477    0.02441
 30 Pd    0.02344    0.00457    0.06725
 31 Pd   -0.01808   -0.03239    0.04944
 32 Pd   -0.00854   -0.01763    0.01084
 33 Pd    0.00438    0.01211    0.00162
 34 Au    0.01606   -0.00246   -0.10835
 35 Pd    0.03658   -0.02039   -0.02549
 36 Pd    0.07361   -0.06725   -0.08366
 37 Pd    0.04684   -0.08056   -0.10015
 38 Pd   -0.01661    0.02104    0.05276
 39 Pd    0.06254   -0.00830   -0.02266
 40 Pd   -0.01771   -0.01392   -0.03988
 41 Pd   -0.06440    0.01684   -0.03603
 42 Pd    0.00375   -0.05428   -0.08079
 43 Pd    0.03328    0.00505   -0.04199
 44 Pd    0.00083    0.00492   -0.02456
 45 Pd    0.01034    0.01442    0.02857
 46 Pd    0.00188    0.01314   -0.01407
 47 Pd   -0.03286    0.00462    0.02953
 48 Pd    0.01827    0.01450   -0.05438
 49 Pd   -0.00312   -0.00124   -0.01634
 50 Pd    0.02391   -0.00045   -0.01276
 51 Pd   -0.02372   -0.01070   -0.00194
 52 Pd    0.08021    0.04122   -0.02919
 53 Pd    0.03182   -0.03362   -0.05026
 54 Pd   -0.05538   -0.01665    0.02756
 55 Pd   -0.04210    0.03942    0.02884
 56 Pd    0.03441    0.03361    0.04780
 57 Pd    0.02801   -0.03060    0.06801
 58 Pd    0.01231    0.05934    0.11720
 59 Au    0.03027   -0.06171   -0.00862
 60 Pd   -0.00195    0.01918    0.05695
 61 Au   -0.01234    0.00988    0.13076
 62 Pd   -0.01406   -0.01894    0.03148
 63 Au    0.00926    0.00214    0.07376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.704629   -0.007421    9.839159    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122618    2.479373    9.878370    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.578069   -0.003609    9.970328    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983595    2.437926   10.014531    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366017    3.250307   12.317426    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.991094    0.830809   12.337627    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542902    3.294017   12.324130    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124533    0.854724   12.326496    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557148    1.645811   14.658990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941049    4.089149   14.635362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368214    1.621553   14.628305    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803177    4.074478   14.654566    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.259087    4.911454   16.961445    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.822094    2.425755   16.965830    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.394637    4.906555   17.080451    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.953235    2.435669   17.043964    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.544110    4.931884    9.902703    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948434    7.350108    9.973064    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382745    4.898748    9.985007    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.820188    7.352892    9.944072    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.260785    8.190254   12.313506    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806284    5.698793   12.292588    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.346995    8.186033   12.293183    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.925133    5.710052   12.318547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375812    6.541913   14.663433    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816903    9.014859   14.671448    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.242904    6.555123   14.651502    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.648030    9.016379   14.646076    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383738    0.002595   16.936327    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624072    7.375973   16.936877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540390   -0.014957   16.947925    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.826890    7.379277   16.954295    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.357719   -0.002984   10.025499    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784384    2.475474   10.024438    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.831866    0.003655    9.906698    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.272453    2.492355   10.000968    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696462    3.300128   12.331245    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254961    0.853971   12.302871    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230883    3.257915   12.311732    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796830    0.822039   12.319496    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207519    1.643312   14.625858    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651963    4.101489   14.625483    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703215    1.672504   14.651015    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113943    4.095924   14.615726    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.504779    4.895919   16.933206    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.097298    2.462383   16.928988    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689102    4.895223   16.918751    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276160    2.462792   16.935991    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.240172    4.905682    9.985833    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.654563    7.363157    9.989707    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675242    4.938704   10.018305    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.084137    7.367081   10.022909    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.500781    8.185963   12.313105    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109239    5.727269   12.326796    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.073256    8.188137   12.335097    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.663078    5.717775   12.329798    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046295    6.552706   14.624052    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.442976    9.011565   14.617743    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516583    6.533677   14.626384    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.942456    9.026511   14.655852    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721892    0.038401   16.969682    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.960475    7.388722   17.081748    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847657    0.038514   16.961561    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.092006    7.373140   17.031299    ( 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 17:22:41  -186.448712  -2.34
iter:   2 17:25:29  -186.003805  -2.53  -2.27
iter:   3 17:28:18  -186.171499c -3.08  -2.49
iter:   4 17:31:07  -185.364127  -3.59  -2.34
iter:   5 17:33:51  -185.332669  -4.39  -2.87
iter:   6 17:36:41  -185.320258c -4.22  -3.06
iter:   7 17:39:35  -185.317022c -4.83  -3.21
iter:   8 17:42:28  -185.315365c -4.94  -3.32
iter:   9 17:45:19  -185.314993c -5.45  -3.42
iter:  10 17:48:14  -185.319834c -5.29  -3.47
iter:  11 17:51:05  -185.315863c -5.34  -3.34
iter:  12 17:54:07  -185.313975c -5.63  -3.49
iter:  13 17:57:10  -185.313929c -5.78  -3.74
iter:  14 18:00:07  -185.313671c -6.11  -3.77
iter:  15 18:03:03  -185.313616c -6.36  -3.88
iter:  16 18:06:05  -185.313646c -6.28  -3.94
iter:  17 18:09:10  -185.313611c -6.43  -3.92
iter:  18 18:12:16  -185.313192c -6.32  -3.96
iter:  19 18:15:19  -185.313203c -6.98  -4.23c
iter:  20 18:18:16  -185.313130c -7.07  -4.30c
iter:  21 18:21:16  -185.313112c -7.12  -4.38c
iter:  22 18:24:12  -185.313116c -7.26  -4.46c
iter:  23 18:27:10  -185.313110c -7.44c -4.43c

Converged after 23 iterations.

Dipole moment: (-34.052714, -0.639096, -0.000001) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -339.144104
Potential:      +65.486297
External:        +0.000000
XC:             +94.402212
Entropy (-ST):   -3.481562
Local:           -4.316734
--------------------------
Free energy:   -187.053891
Extrapolated:  -185.313110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45245    1.44721
  0   476     -0.42995    1.35287
  0   477     -0.41894    1.30378
  0   478     -0.39573    1.19508

  1   475     -0.37598    1.09855
  1   476     -0.36668    1.05233
  1   477     -0.35146    0.97627
  1   478     -0.34559    0.94695


Fermi level: -0.35621

No gap

Forces in eV/Ang:
  0 Au   -0.00057   -0.01439   -0.06839
  1 Au   -0.01097   -0.02989   -0.07460
  2 Pd   -0.04346    0.00343   -0.00508
  3 Pd   -0.02711    0.01331    0.00645
  4 Pd   -0.02598    0.03255    0.07147
  5 Pd   -0.04554    0.01184    0.04026
  6 Pd    0.04242   -0.02280   -0.00665
  7 Au    0.01781   -0.00486   -0.03755
  8 Pd   -0.04934    0.00439   -0.05390
  9 Pd   -0.02225    0.02901    0.00575
 10 Pd    0.03950    0.00061    0.03260
 11 Au   -0.01131    0.04362    0.05050
 12 Pd   -0.03907    0.01179    0.02587
 13 Pd   -0.02250    0.03042    0.05188
 14 Au   -0.00314    0.04042    0.08043
 15 Au   -0.00656    0.00896    0.08938
 16 Au    0.01084    0.00472   -0.05915
 17 Pd    0.00964    0.02521   -0.01924
 18 Pd   -0.00377    0.02109    0.00882
 19 Pd   -0.01125    0.00566    0.00788
 20 Au   -0.04370    0.01224   -0.02381
 21 Au   -0.08006    0.04756    0.00196
 22 Au   -0.01201   -0.04655   -0.00843
 23 Pd    0.01835    0.03750    0.03910
 24 Pd   -0.04703    0.02465    0.02382
 25 Pd   -0.02806    0.00935   -0.03479
 26 Pd   -0.04864    0.02389    0.00925
 27 Pd   -0.06057   -0.01833   -0.01431
 28 Pd   -0.00452    0.00120    0.05025
 29 Pd   -0.00097   -0.00206    0.01394
 30 Pd   -0.00153    0.00358    0.02159
 31 Pd   -0.03013   -0.01744    0.00222
 32 Pd    0.01392   -0.00109    0.00955
 33 Pd    0.02578   -0.00770   -0.00846
 34 Au    0.02853   -0.00609   -0.05564
 35 Pd    0.02181   -0.03391   -0.03309
 36 Pd   -0.02672   -0.04619   -0.05088
 37 Pd    0.03519   -0.06611   -0.04220
 38 Pd    0.01594    0.03559    0.02787
 39 Pd   -0.00721   -0.02216    0.02559
 40 Pd    0.01764   -0.05100   -0.03591
 41 Pd   -0.01620   -0.03276   -0.04749
 42 Pd   -0.01573   -0.07044   -0.09333
 43 Pd    0.03891    0.00205   -0.06178
 44 Pd    0.03599    0.01930    0.04197
 45 Pd    0.03531    0.00430    0.02273
 46 Pd    0.02037    0.02470    0.00785
 47 Pd   -0.01147   -0.01318    0.00259
 48 Pd   -0.02078    0.01373    0.00498
 49 Pd   -0.03982    0.01308    0.00674
 50 Pd    0.01894   -0.03292   -0.04238
 51 Pd    0.03952    0.00842   -0.02144
 52 Pd    0.07630   -0.00395    0.01058
 53 Pd    0.06500    0.04056    0.02181
 54 Pd   -0.03945   -0.01175    0.03085
 55 Pd   -0.01160    0.01329   -0.01212
 56 Pd    0.03582   -0.00532    0.01268
 57 Pd    0.05255    0.02815    0.02087
 58 Pd    0.05177    0.01257    0.00257
 59 Au    0.04014   -0.01299   -0.02463
 60 Pd   -0.00611   -0.02895    0.00388
 61 Au    0.02753   -0.01971    0.05136
 62 Pd    0.01960   -0.03704    0.01995
 63 Au    0.02304   -0.00536    0.06139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.706603   -0.008895    9.808885    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121648    2.477642    9.852284    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574636   -0.002476    9.967667    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980737    2.437835   10.017925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362991    3.253398   12.329386    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.985951    0.832186   12.346186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544098    3.293517   12.314144    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.122509    0.854186   12.310825    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556184    1.648635   14.660254    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942125    4.090141   14.647406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370271    1.623868   14.638303    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798283    4.080631   14.668626    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.259973    4.911364   16.966899    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820744    2.427126   16.975283    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.396819    4.908072   17.110168    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.953728    2.435905   17.069963    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.543775    4.932312    9.879607    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947963    7.351792    9.966055    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382352    4.898934    9.983052    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.823320    7.351856    9.938238    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.252774    8.192141   12.308696    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.798294    5.703604   12.292174    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.347191    8.186354   12.284003    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.923305    5.710973   12.319332    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368600    6.541845   14.676520    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813268    9.016188   14.665946    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.237912    6.555552   14.650654    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642065    9.015135   14.645926    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384182    0.003025   16.941182    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624643    7.376518   16.937980    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541975   -0.015408   16.953150    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.825478    7.376050   16.957364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.357309   -0.004373   10.031446    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786644    2.476832   10.027442    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.832396    0.003415    9.885331    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.276003    2.490516    9.996174    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697582    3.294212   12.320446    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.260025    0.844581   12.286639    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233052    3.262203   12.316225    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799521    0.818471   12.318793    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208222    1.637768   14.620553    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649382    4.098637   14.618254    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700847    1.666410   14.640130    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118038    4.095953   14.605212    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505696    4.896627   16.934286    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.099313    2.464170   16.929283    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690157    4.896506   16.914044    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272539    2.462027   16.934760    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.241615    4.907225    9.982860    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652177    7.363184    9.988224    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.676301    4.937412   10.015429    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.083550    7.367006   10.023870    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.507444    8.188192   12.310316    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117947    5.728487   12.325289    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.070237    8.186098   12.341559    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661851    5.718715   12.330471    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052577    6.554093   14.629077    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448168    9.011406   14.623783    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520567    6.538395   14.636072    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.946370    9.021880   14.660138    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722511    0.040180   16.974618    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.962138    7.389809   17.107615    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.848151    0.036298   16.965761    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.093155    7.372892   17.049773    ( 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 18:31:20  -185.986335  -2.62
iter:   2 18:34:13  -187.759128  -2.62  -2.39
iter:   3 18:37:06  -185.805329  -2.90  -2.16
iter:   4 18:39:59  -185.358493  -3.81  -2.52
iter:   5 18:42:54  -185.348492c -4.33  -3.06
iter:   6 18:45:50  -185.339477c -4.71  -3.13
iter:   7 18:48:45  -185.336759c -4.78  -3.30
iter:   8 18:51:38  -185.335955c -5.29  -3.44
iter:   9 18:54:30  -185.335195c -5.77  -3.52
iter:  10 18:57:27  -185.335246c -5.56  -3.60
iter:  11 19:00:20  -185.335436c -5.62  -3.73
iter:  12 19:03:07  -185.335596c -5.91  -3.78
iter:  13 19:05:55  -185.334648c -6.27  -3.69
iter:  14 19:08:40  -185.334555c -6.38  -3.98
iter:  15 19:11:22  -185.334273c -6.51  -4.10c
iter:  16 19:14:07  -185.334191c -6.73  -4.22c
iter:  17 19:16:55  -185.334146c -7.03  -4.35c
iter:  18 19:19:41  -185.334205c -7.07  -4.42c
iter:  19 19:22:27  -185.334137c -7.31  -4.25c
iter:  20 19:25:00  -185.334141c -7.25  -4.51c
iter:  21 19:27:43  -185.334139c -7.68c -4.69c

Converged after 21 iterations.

Dipole moment: (-34.667028, -0.806022, 0.000722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -344.784519
Potential:      +70.126480
External:        +0.000000
XC:             +95.387681
Entropy (-ST):   -3.472820
Local:           -4.327370
--------------------------
Free energy:   -187.070549
Extrapolated:  -185.334139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45504    1.44278
  0   476     -0.43417    1.35517
  0   477     -0.42270    1.30404
  0   478     -0.39783    1.18737

  1   475     -0.37849    1.09268
  1   476     -0.37025    1.05166
  1   477     -0.35389    0.96996
  1   478     -0.34787    0.93992


Fermi level: -0.35990

No gap

Forces in eV/Ang:
  0 Au   -0.01191   -0.02505   -0.02427
  1 Au   -0.00064   -0.01476   -0.03177
  2 Pd   -0.02143    0.00225   -0.01724
  3 Pd   -0.00160    0.01676    0.01358
  4 Pd    0.00435    0.00959    0.03393
  5 Pd   -0.00221    0.00924    0.01374
  6 Pd    0.03481   -0.01063    0.01546
  7 Au    0.02537    0.01694   -0.00713
  8 Pd   -0.04834    0.00045   -0.04299
  9 Pd   -0.04001    0.02073   -0.01750
 10 Pd    0.02529   -0.01901    0.02238
 11 Au    0.01451    0.01479    0.01091
 12 Pd   -0.03322    0.01912    0.00875
 13 Pd   -0.01233    0.02003    0.02759
 14 Au   -0.02036    0.03320    0.03015
 15 Au   -0.01321    0.00762    0.01449
 16 Au    0.01785    0.00643    0.01189
 17 Pd    0.01184    0.01068   -0.01052
 18 Pd   -0.01186    0.01497    0.03019
 19 Pd   -0.03725    0.00718   -0.00013
 20 Au    0.00723   -0.00278   -0.00601
 21 Au   -0.04731   -0.00210    0.02372
 22 Au   -0.02612   -0.04811    0.01323
 23 Pd    0.00906    0.02826    0.02891
 24 Pd   -0.02692    0.02737   -0.00902
 25 Pd   -0.01325    0.00867    0.00196
 26 Pd   -0.02595    0.02851    0.01675
 27 Pd   -0.03095   -0.00971    0.00158
 28 Pd   -0.01339   -0.00579    0.03610
 29 Pd   -0.00585   -0.00565    0.00113
 30 Pd   -0.01921    0.00593   -0.01591
 31 Pd   -0.01991    0.01298   -0.01058
 32 Pd    0.01240    0.00961    0.01934
 33 Pd    0.01592   -0.01093    0.01804
 34 Au    0.01865   -0.00309   -0.00151
 35 Pd   -0.00664   -0.03018   -0.03292
 36 Pd   -0.02224   -0.00946   -0.03419
 37 Pd   -0.00927   -0.03071   -0.01345
 38 Pd   -0.01240    0.00666    0.00052
 39 Pd   -0.02383   -0.00434    0.02216
 40 Pd    0.01087   -0.01815   -0.01615
 41 Pd    0.01397   -0.02364   -0.00820
 42 Pd    0.00138   -0.03620   -0.05416
 43 Pd    0.01036   -0.00925   -0.03276
 44 Pd    0.04003    0.01651    0.04858
 45 Pd    0.01761   -0.00485   -0.01902
 46 Pd    0.01649    0.00800   -0.00731
 47 Pd    0.01443   -0.01299   -0.03433
 48 Pd   -0.03318    0.00073    0.03632
 49 Pd   -0.02487    0.01350    0.02257
 50 Pd    0.02404   -0.02479   -0.03036
 51 Pd    0.04544    0.01304   -0.00990
 52 Pd    0.03439   -0.00640    0.01552
 53 Pd    0.02522    0.04063    0.01307
 54 Pd   -0.02025   -0.00464    0.01673
 55 Pd    0.01236    0.01637   -0.01985
 56 Pd    0.01175   -0.01584   -0.00568
 57 Pd    0.01741    0.02274    0.00537
 58 Pd    0.03671   -0.00341   -0.02036
 59 Au    0.03204    0.00085   -0.03644
 60 Pd    0.00281   -0.03385   -0.02812
 61 Au    0.02413   -0.01847    0.00335
 62 Pd    0.02339   -0.02595    0.00675
 63 Au    0.02247    0.00063    0.01848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.706020   -0.012208    9.796579    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121563    2.475748    9.840592    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571300   -0.001677    9.964808    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979871    2.439800   10.020936    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363479    3.255208   12.336632    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984646    0.833361   12.350060    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547356    3.292674   12.311237    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.123889    0.855612   12.303290    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551245    1.649805   14.657337    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938693    4.092169   14.650940    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372987    1.622787   14.645018    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798117    4.084103   14.674529    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.256949    4.913404   16.969409    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818964    2.429698   16.981050    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395006    4.911545   17.123047    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.952602    2.437038   17.079074    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.545430    4.932842    9.874168    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949057    7.353302    9.962486    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380606    4.900353    9.986016    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.819950    7.352413    9.935962    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.250732    8.192169   12.306606    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.791518    5.704169   12.295501    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.345062    8.182477   12.281833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.923286    5.713834   12.321676    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363565    6.544522   14.680385    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.810580    9.017470   14.664373    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233622    6.558460   14.651730    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637450    9.013962   14.646567    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382676    0.002355   16.946399    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624367    7.376059   16.938270    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540255   -0.014715   16.952647    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.822921    7.376855   16.957295    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358503   -0.003669   10.036194    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788950    2.476057   10.031383    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.834439    0.003102    9.878697    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.276083    2.486447    9.990856    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696519    3.291707   12.312447    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.260250    0.838127   12.278727    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231422    3.263973   12.317310    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797980    0.817041   12.320095    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209369    1.634833   14.617586    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650423    4.095411   14.615912    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700527    1.661171   14.631470    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119759    4.094600   14.598737    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.510532    4.898660   16.939722    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101485    2.464122   16.926138    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692202    4.897427   16.910849    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273343    2.460402   16.929594    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238378    4.907629    9.986325    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649103    7.364556    9.990386    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679700    4.934516   10.011556    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.088216    7.368431   10.023641    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.512501    8.188763   12.310512    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122941    5.732780   12.325017    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.067530    8.185070   12.345278    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.662885    5.721031   12.328430    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055796    6.552912   14.630490    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451212    9.012997   14.626917    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525526    6.540144   14.638338    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.951060    9.019929   14.658308    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723107    0.037160   16.972752    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.964877    7.388519   17.116262    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.850982    0.032675   16.967618    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.096253    7.373088   17.057189    ( 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 19:31:40  -185.535785  -3.05
iter:   2 19:34:23  -185.609451  -3.23  -2.67
iter:   3 19:37:08  -185.638989c -3.55  -2.64
iter:   4 19:39:52  -185.349733c -4.15  -2.57
iter:   5 19:42:37  -185.346106c -4.93  -3.31
iter:   6 19:45:22  -185.343931c -5.11  -3.41
iter:   7 19:48:07  -185.342772c -5.29  -3.54
iter:   8 19:50:50  -185.342569c -5.70  -3.67
iter:   9 19:53:33  -185.342525c -6.11  -3.76
iter:  10 19:56:17  -185.343739c -5.98  -3.80
iter:  11 19:59:02  -185.342202c -5.97  -3.66
iter:  12 20:01:45  -185.342285c -6.48  -4.02c
iter:  13 20:04:27  -185.342170c -6.74  -4.10c
iter:  14 20:07:13  -185.342159c -7.05  -4.15c
iter:  15 20:10:00  -185.342141c -7.00  -4.21c
iter:  16 20:12:47  -185.342253c -6.94  -4.25c
iter:  17 20:15:35  -185.342066c -7.06  -4.13c
iter:  18 20:18:25  -185.342089c -7.18  -4.44c
iter:  19 20:21:18  -185.342045c -7.54c -4.57c

Converged after 19 iterations.

Dipole moment: (-34.675382, -0.440903, 0.000279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -346.978446
Potential:      +71.974914
External:        +0.000000
XC:             +95.732864
Entropy (-ST):   -3.469722
Local:           -4.336516
--------------------------
Free energy:   -187.076906
Extrapolated:  -185.342045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45586    1.44057
  0   476     -0.43576    1.35612
  0   477     -0.42440    1.30554
  0   478     -0.39856    1.18431

  1   475     -0.37919    1.08932
  1   476     -0.37127    1.04991
  1   477     -0.35498    0.96855
  1   478     -0.34860    0.93670


Fermi level: -0.36128

No gap

Forces in eV/Ang:
  0 Au   -0.00420   -0.01144    0.00099
  1 Au    0.00222   -0.00378   -0.00903
  2 Pd    0.00174    0.00078   -0.01794
  3 Pd    0.01377    0.00861    0.01206
  4 Pd    0.00281   -0.01175    0.02461
  5 Pd    0.01510    0.00246    0.00742
  6 Pd    0.01408    0.00910    0.01023
  7 Au    0.00305   -0.00261   -0.00974
  8 Pd   -0.00824   -0.00107   -0.02215
  9 Pd   -0.01745   -0.00199   -0.00674
 10 Pd   -0.00220   -0.01015    0.02171
 11 Au    0.00794   -0.00677    0.01312
 12 Pd   -0.00943    0.01090    0.00360
 13 Pd    0.00210    0.00506    0.00879
 14 Au   -0.00705    0.00781   -0.00110
 15 Au   -0.00953   -0.00120   -0.02514
 16 Au    0.00766    0.00029    0.03479
 17 Pd    0.00284   -0.00229   -0.01184
 18 Pd   -0.00543   -0.00130    0.02462
 19 Pd   -0.02480   -0.00329    0.00157
 20 Au   -0.00013   -0.00245    0.00617
 21 Au    0.00902   -0.00563    0.02343
 22 Au    0.01113   -0.00280    0.00105
 23 Pd   -0.01134   -0.00233    0.01352
 24 Pd   -0.00198    0.00046    0.00188
 25 Pd    0.00803    0.00463   -0.01356
 26 Pd    0.00407    0.00992    0.00607
 27 Pd    0.00154    0.00039    0.01057
 28 Pd   -0.01215   -0.00696    0.01778
 29 Pd    0.00222   -0.00766   -0.00338
 30 Pd   -0.01187    0.01059   -0.01807
 31 Pd   -0.00416    0.01610   -0.00284
 32 Pd    0.00561    0.00697    0.01539
 33 Pd   -0.00275   -0.00811    0.01590
 34 Au   -0.00549   -0.00217    0.01428
 35 Pd   -0.01249   -0.01035   -0.02207
 36 Pd   -0.01730    0.01287   -0.02651
 37 Pd   -0.01327    0.00250   -0.00902
 38 Pd    0.00398   -0.00500    0.00051
 39 Pd   -0.01703   -0.00588    0.02205
 40 Pd    0.00344   -0.00157    0.00008
 41 Pd    0.01616    0.00020   -0.00888
 42 Pd    0.00061   -0.00178   -0.03690
 43 Pd   -0.00630    0.00219   -0.00900
 44 Pd    0.01171    0.00520    0.02789
 45 Pd   -0.00247   -0.00071   -0.02722
 46 Pd    0.01039   -0.00404   -0.01106
 47 Pd    0.01926   -0.00639   -0.03500
 48 Pd   -0.01810   -0.00092    0.04047
 49 Pd    0.00183    0.00230    0.01507
 50 Pd    0.01011   -0.00359   -0.01174
 51 Pd    0.01582    0.01192    0.00145
 52 Pd   -0.01648    0.00394    0.00878
 53 Pd   -0.00651    0.01530    0.00112
 54 Pd    0.00767    0.00324    0.00997
 55 Pd    0.01129   -0.00507   -0.00507
 56 Pd    0.00001   -0.00987   -0.00527
 57 Pd   -0.00260    0.00249    0.00650
 58 Pd   -0.00225   -0.00626   -0.00322
 59 Au   -0.00876    0.01639   -0.01335
 60 Pd   -0.00125   -0.01187   -0.01876
 61 Au    0.00768    0.00155   -0.00979
 62 Pd    0.01833   -0.00376   -0.00794
 63 Au    0.00650   -0.00043   -0.01021

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.890    58.889   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    290.209   290.209   1.1% |
Hamiltonian:                                33.784     0.171   0.0% |
 Atomic:                                     4.103     1.858   0.0% |
  XC Correction:                             2.244     2.244   0.0% |
 Calculate atomic Hamiltonians:             22.663    22.663   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.097     0.097   0.0% |
 XC 3D grid:                                 6.746     6.746   0.0% |
LCAO initialization:                       238.134     0.416   0.0% |
 LCAO eigensolver:                          10.025     0.003   0.0% |
  Calculate projections:                     0.114     0.114   0.0% |
  DenseAtomicCorrection:                     0.098     0.098   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.057     1.057   0.0% |
  Potential matrix:                          8.641     8.641   0.0% |
  Sum over cells:                            0.098     0.098   0.0% |
 LCAO to grid:                             225.161   225.161   0.9% |
 Set positions (LCAO WFS):                   2.532     0.583   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.410     1.410   0.0% |
  ST tci:                                    0.436     0.436   0.0% |
  mktci:                                     0.099     0.099   0.0% |
PWDescriptor:                                0.914     0.914   0.0% |
Redistribute:                                0.102     0.102   0.0% |
SCF-cycle:                               25292.757  1106.668   4.3% |-|
 Davidson:                               21589.231  4121.921  15.9% |-----|
  Apply H:                                1774.463  1736.917   6.7% |--|
   HMM T:                                   37.546    37.546   0.1% |
  Subspace diag:                          3352.072     0.056   0.0% |
   calc_h_matrix:                         2364.607   637.970   2.5% ||
    Apply H:                              1726.637  1687.247   6.5% |--|
     HMM T:                                 39.389    39.389   0.2% |
   diagonalize:                             83.248    83.248   0.3% |
   rotate_psi:                             904.161   904.161   3.5% ||
  calc. matrices:                         7480.658  3931.016  15.1% |-----|
   Apply H:                               3549.642  3473.326  13.4% |----|
    HMM T:                                  76.316    76.316   0.3% |
  diagonalize:                            3003.601  3003.601  11.5% |----|
  rotate_psi:                             1856.515  1856.515   7.1% |--|
 Density:                                 1655.677     0.012   0.0% |
  Atomic density matrices:                   4.833     4.833   0.0% |
  Mix:                                     631.163   631.163   2.4% ||
  Multipole moments:                         0.201     0.201   0.0% |
  Pseudo density:                         1019.468  1019.457   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              866.883     3.785   0.0% |
  Atomic:                                  210.583   162.439   0.6% |
   XC Correction:                           48.144    48.144   0.2% |
  Calculate atomic Hamiltonians:           491.496   491.496   1.9% ||
  Communicate:                               1.016     1.016   0.0% |
  Poisson:                                   1.982     1.982   0.0% |
  XC 3D grid:                              158.021   158.021   0.6% |
 Orthonormalize:                            74.297     0.004   0.0% |
  calc_s_matrix:                            13.572    13.572   0.1% |
  inverse-cholesky:                          1.031     1.031   0.0% |
  projections:                              40.502    40.502   0.2% |
  rotate_psi_s:                             19.187    19.187   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      90.861    90.861   0.3% |
-------------------------------------------------------------------
Total:                                             26005.653 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:22:06 2023
