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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 13:14:29 2023
Arch:   x86_64
Pid:    68410
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -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: 251.80 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

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

Positions:
   0 Pd     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 Au     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 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 Au     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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 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 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au    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 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au     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 Au    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 Au    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 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 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:20:51  -239.861745
iter:   2 13:23:10  -222.415167  -1.31  -1.20
iter:   3 13:25:17  -211.142413  -1.36  -1.27
iter:   4 13:27:27  -228.980925  -0.74  -1.34
iter:   5 13:29:43  -197.058932  -1.20  -1.44
iter:   6 13:31:56  -190.380639  -1.96  -1.76
iter:   7 13:34:16  -188.456018  -2.37  -1.81
iter:   8 13:36:35  -187.445022  -2.08  -1.88
iter:   9 13:38:55  -185.772380  -2.35  -1.94
iter:  10 13:41:14  -185.492850  -2.90  -2.08
iter:  11 13:43:32  -185.366009c -2.97  -2.14
iter:  12 13:45:51  -185.234364c -3.30  -2.24
iter:  13 13:48:11  -185.627152c -3.11  -2.32
iter:  14 13:50:32  -185.304977c -3.24  -2.34
iter:  15 13:52:53  -185.079672  -3.60  -2.47
iter:  16 13:55:11  -185.029949c -3.99  -2.62
iter:  17 13:57:30  -185.007667c -3.99  -2.77
iter:  18 13:59:48  -184.996231c -4.14  -2.89
iter:  19 14:02:04  -184.990219c -4.20  -2.98
iter:  20 14:04:15  -184.994919c -4.72  -3.03
iter:  21 14:06:29  -184.981540c -4.80  -3.04
iter:  22 14:08:47  -184.976924c -4.80  -3.20
iter:  23 14:11:04  -184.976099c -4.78  -3.28
iter:  24 14:13:23  -184.975056c -5.50  -3.40
iter:  25 14:15:42  -184.974910c -5.89  -3.44
iter:  26 14:18:05  -184.979168c -5.58  -3.50
iter:  27 14:20:22  -184.975195c -5.42  -3.38
iter:  28 14:22:46  -184.974532c -6.12  -3.75
iter:  29 14:25:11  -184.974703c -6.21  -3.79
iter:  30 14:27:33  -184.974484c -6.27  -3.93
iter:  31 14:29:45  -184.974552c -6.49  -4.01c
iter:  32 14:32:08  -184.974586c -6.67  -4.07c
iter:  33 14:34:29  -184.974334c -6.70  -4.09c
iter:  34 14:36:50  -184.974108c -6.60  -4.30c
iter:  35 14:39:12  -184.974195c -7.41c -4.45c

Converged after 35 iterations.

Dipole moment: (-30.682491, -0.155990, 0.003448) |e|*Ang

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

Kinetic:       -309.952077
Potential:      +41.117403
External:        +0.000000
XC:             +89.833014
Entropy (-ST):   -3.510631
Local:           -4.217220
--------------------------
Free energy:   -186.729510
Extrapolated:  -184.974195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44150    1.45687
  0   476     -0.41641    1.35215
  0   477     -0.40754    1.31273
  0   478     -0.38672    1.21597

  1   475     -0.37446    1.15685
  1   476     -0.36888    1.12953
  1   477     -0.34422    1.00697
  1   478     -0.32637    0.91787


Fermi level: -0.34283

No gap

Forces in eV/Ang:
  0 Pd    0.14754   -0.13944   -0.03597
  1 Pd   -0.05343   -0.03020   -0.09184
  2 Pd   -0.22840   -0.14873    0.07144
  3 Au    0.02445    0.09771   -0.60758
  4 Pd    0.29617    0.05330    0.24566
  5 Pd    0.07635   -0.26582    0.19460
  6 Au   -0.16792    0.22786    0.00751
  7 Pd    0.00479   -0.15096   -0.23053
  8 Au   -0.03814   -0.02629   -0.01607
  9 Pd   -0.01664    0.11784   -0.22343
 10 Pd    0.33134   -0.08589   -0.25431
 11 Pd    0.04113   -0.24713   -0.24200
 12 Pd    0.07200   -0.19455    0.08279
 13 Pd    0.16901   -0.12650   -0.05117
 14 Au    0.00677   -0.14239    0.65351
 15 Au    0.02148   -0.09634    0.62111
 16 Pd   -0.08278    0.20248   -0.03874
 17 Pd   -0.01664   -0.04136    0.11419
 18 Pd   -0.06161    0.13470    0.07565
 19 Pd   -0.06116    0.12323    0.12935
 20 Pd    0.05600   -0.01922   -0.07780
 21 Pd   -0.04392    0.01227    0.02535
 22 Pd    0.01815   -0.11066   -0.24866
 23 Pd   -0.01015    0.14565   -0.10096
 24 Au   -0.28213   -0.11799   -0.45170
 25 Au    0.00404    0.17721   -0.23493
 26 Pd    0.19664   -0.13249   -0.40155
 27 Pd    0.29507   -0.05179   -0.24579
 28 Pd    0.15576   -0.01591   -0.09134
 29 Au    0.20937    0.01519    0.46781
 30 Pd    0.01990    0.07035    0.22879
 31 Au    0.03069    0.09620    0.84594
 32 Au    0.11167   -0.16525   -0.43568
 33 Pd   -0.02930   -0.00142   -0.01542
 34 Pd   -0.02615   -0.17742   -0.04947
 35 Au    0.10594   -0.02831   -0.60686
 36 Pd    0.11275    0.17649    0.07933
 37 Au   -0.00194   -0.18971    0.18852
 38 Pd   -0.26948    0.04046    0.22508
 39 Pd   -0.06150    0.03363    0.26407
 40 Pd   -0.15274   -0.10678    0.10770
 41 Au   -0.00001   -0.00675   -0.00356
 42 Pd   -0.15130    0.04393    0.10004
 43 Pd   -0.02316    0.23191    0.09491
 44 Pd   -0.24372    0.13640   -0.04555
 45 Pd   -0.17960    0.06455    0.07675
 46 Pd    0.14836   -0.06176    0.03281
 47 Pd   -0.01356   -0.09525   -0.01856
 48 Au   -0.09090    0.15955   -0.42456
 49 Pd    0.01078    0.01293    0.08998
 50 Pd    0.21321    0.14649    0.05447
 51 Pd    0.06792   -0.11640    0.10983
 52 Pd   -0.09352   -0.16981    0.09481
 53 Pd   -0.05767    0.17304    0.04458
 54 Pd    0.01779   -0.12268    0.23152
 55 Pd    0.12934    0.17696    0.07621
 56 Pd    0.20384    0.07775   -0.18038
 57 Pd    0.00897   -0.00667   -0.07757
 58 Pd   -0.21110    0.04297   -0.08019
 59 Pd   -0.30917    0.09701    0.06577
 60 Pd   -0.18102    0.17693    0.06874
 61 Pd   -0.29497    0.13666    0.08302
 62 Pd    0.00713   -0.00391   -0.15530
 63 Pd    0.12856   -0.00509   -0.12042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717026   -0.013944    9.996403    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115693    2.454353    9.990816    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516961   -0.014873   10.007144    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961010    2.467143    9.939242    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.406946    3.281826   12.341398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966200    0.792542   12.336293    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.523009    3.299282   12.317584    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121515    0.804028   12.293779    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.535987    1.635619   14.632058    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956901    4.107404   14.611322    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.410463    1.629659   14.608234    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800207    4.070907   14.609466    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222059    4.895289   16.958777    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812995    2.444722   16.945380    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378006    4.900505   17.015848    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.960713    2.447738   17.012609    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531522    4.934992    9.996126    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956901    7.367980   10.011419    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371168    4.928214   10.007565    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789978    7.384439   10.012935    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220458    8.189318   12.309053    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791702    5.735095   12.319367    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379144    8.180174   12.291966    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957550    5.748433   12.306737    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.349116    6.541193   14.588496    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796498    9.028085   14.610172    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234522    6.539743   14.593510    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.663130    9.005186   14.609086    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392906   -0.001591   16.941363    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.654560    7.373635   16.997279    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541791    0.007035   16.973376    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.799163    7.381736   17.035092    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.388496   -0.016525    9.956432    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793164    2.457230    9.998458    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862128   -0.017742    9.995053    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.294102    2.454541    9.939314    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713547    3.294146   12.324766    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283313    0.800153   12.335684    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.187911    3.280542   12.339340    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789944    0.822487   12.343239    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199584    1.627570   14.644435    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633621    4.094945   14.633309    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687142    1.642641   14.643669    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118720    4.118811   14.643156    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515429    4.928384   16.945943    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.103076    2.463827   16.958173    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717108    4.908568   16.953778    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282151    2.447847   16.948642    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.205768    4.930699    9.957544    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634701    7.373409   10.008998    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723593    4.929393   10.005447    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127828    7.360477   10.010983    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530448    8.174259   12.326314    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115269    5.751172   12.321291    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054166    8.178972   12.339985    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646557    5.751564   12.324453    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072771    6.560767   14.615627    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472049    9.009698   14.625908    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518691    6.557289   14.625646    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.927648    9.020065   14.640242    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.684170    0.017693   16.957371    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.929068    7.385782   16.958800    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865456   -0.000391   16.934968    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133892    7.371607   16.938455    ( 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 14:42:37  -194.123078  -1.48
iter:   2 14:44:57  -193.075416  -1.63  -1.86
iter:   3 14:47:20  -193.250796  -2.01  -1.92
iter:   4 14:49:43  -186.229168  -2.48  -1.90
iter:   5 14:51:59  -185.637458  -3.06  -2.32
iter:   6 14:54:30  -185.465742  -3.36  -2.48
iter:   7 14:57:04  -185.383503c -3.52  -2.58
iter:   8 14:59:31  -185.331511c -3.74  -2.71
iter:   9 15:01:57  -185.318805c -3.82  -2.86
iter:  10 15:04:23  -185.314080c -4.48  -3.02
iter:  11 15:06:51  -185.309839c -4.89  -3.08
iter:  12 15:09:17  -185.308365c -4.88  -3.15
iter:  13 15:11:43  -185.315300c -4.75  -3.21
iter:  14 15:14:13  -185.307430c -5.07  -3.17
iter:  15 15:16:45  -185.305604c -5.35  -3.33
iter:  16 15:19:16  -185.305526c -5.68  -3.46
iter:  17 15:21:45  -185.304533c -5.65  -3.53
iter:  18 15:24:14  -185.304537c -5.80  -3.60
iter:  19 15:26:46  -185.304766c -5.83  -3.67
iter:  20 15:29:18  -185.304500c -5.98  -3.65
iter:  21 15:31:52  -185.304045c -6.12  -3.68
iter:  22 15:34:26  -185.304304c -6.04  -3.84
iter:  23 15:37:01  -185.304026c -6.34  -3.90
iter:  24 15:39:36  -185.304148c -6.46  -4.01c
iter:  25 15:42:11  -185.304150c -6.89  -4.07c
iter:  26 15:44:42  -185.304153c -6.88  -4.08c
iter:  27 15:47:12  -185.304138c -6.92  -4.08c
iter:  28 15:49:44  -185.304205c -7.17  -4.19c
iter:  29 15:52:17  -185.304129c -7.24  -4.24c
iter:  30 15:54:51  -185.304212c -7.51c -4.33c

Converged after 30 iterations.

Dipole moment: (-28.961061, 1.365193, -0.000634) |e|*Ang

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

Kinetic:       -327.728708
Potential:      +56.174093
External:        +0.000000
XC:             +92.226788
Entropy (-ST):   -3.515725
Local:           -4.218523
--------------------------
Free energy:   -187.062075
Extrapolated:  -185.304212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44748    1.45684
  0   476     -0.41978    1.34064
  0   477     -0.41236    1.30744
  0   478     -0.38775    1.19223

  1   475     -0.38202    1.16449
  1   476     -0.37675    1.13874
  1   477     -0.35023    1.00707
  1   478     -0.33316    0.92187


Fermi level: -0.34882

No gap

Forces in eV/Ang:
  0 Pd   -0.02573   -0.03274   -0.05781
  1 Pd    0.01109    0.00540   -0.05167
  2 Pd    0.00940   -0.02008    0.01735
  3 Au   -0.01304   -0.00545   -0.15838
  4 Pd   -0.11158   -0.02913   -0.08755
  5 Pd    0.04873    0.03495   -0.16709
  6 Au    0.09444   -0.01995   -0.15273
  7 Pd    0.00313    0.03371   -0.11203
  8 Au    0.09437    0.10510    0.11546
  9 Pd    0.01656   -0.05909    0.12145
 10 Pd   -0.04300    0.01854    0.07458
 11 Pd   -0.05246    0.02835    0.15646
 12 Pd    0.01290   -0.02575   -0.02434
 13 Pd    0.04304   -0.05330   -0.01976
 14 Au    0.00128    0.03354    0.20243
 15 Au    0.00601   -0.01361    0.20532
 16 Pd   -0.02183    0.06570   -0.02326
 17 Pd   -0.03151    0.00349    0.01765
 18 Pd   -0.03763    0.05084    0.07226
 19 Pd   -0.01445    0.01753    0.02890
 20 Pd    0.02646   -0.03971   -0.03731
 21 Pd    0.07776   -0.00205   -0.12441
 22 Pd   -0.01330   -0.01006   -0.07569
 23 Pd   -0.09479   -0.00352   -0.15326
 24 Au    0.05630    0.05716    0.26191
 25 Au   -0.05036   -0.18599    0.12237
 26 Pd   -0.03513    0.06170    0.08879
 27 Pd    0.05691   -0.08277    0.08698
 28 Pd    0.07726    0.00559   -0.10064
 29 Au    0.04396   -0.02476    0.14247
 30 Pd    0.00453   -0.00406    0.04193
 31 Au   -0.04795    0.00185    0.19389
 32 Au   -0.00139   -0.04589   -0.14955
 33 Pd    0.01955   -0.01269    0.04855
 34 Pd    0.02763   -0.06243    0.06521
 35 Au    0.00010   -0.00546   -0.16736
 36 Pd   -0.10366    0.00461   -0.04839
 37 Au   -0.02374    0.06909   -0.11138
 38 Pd    0.10525   -0.00183   -0.15159
 39 Pd   -0.00720   -0.09148   -0.08531
 40 Pd    0.01180   -0.02480    0.05405
 41 Au    0.02736   -0.00678    0.04008
 42 Pd   -0.04955    0.05214    0.00724
 43 Pd   -0.00537    0.05720    0.05781
 44 Pd   -0.02322    0.02339   -0.04870
 45 Pd   -0.04599    0.02220    0.02765
 46 Pd    0.01443    0.00533    0.00713
 47 Pd   -0.02638   -0.02571    0.01434
 48 Au    0.02274    0.01989   -0.15595
 49 Pd    0.03050    0.01356    0.06244
 50 Pd    0.04494    0.05476    0.05138
 51 Pd    0.01626   -0.02338    0.07168
 52 Pd   -0.05180   -0.02154    0.02495
 53 Pd    0.00085    0.06906    0.00042
 54 Pd    0.05640    0.03055   -0.06574
 55 Pd    0.00875   -0.02392   -0.11479
 56 Pd    0.01345    0.02560    0.09742
 57 Pd    0.01484   -0.03435   -0.01472
 58 Pd   -0.05428    0.03095   -0.02999
 59 Pd   -0.05153   -0.05501    0.04387
 60 Pd   -0.04857    0.02243    0.00439
 61 Pd   -0.01580    0.00402   -0.03614
 62 Pd   -0.02752   -0.00400   -0.03250
 63 Pd    0.02305    0.02352   -0.07652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716534   -0.019657    9.989585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116063    2.454468    9.983794    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514428   -0.019360   10.010133    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959978    2.468072    9.912648    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.399471    3.279500   12.335739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972664    0.792193   12.321228    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.530623    3.300665   12.301164    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121929    0.805331   12.278066    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.545611    1.646589   14.644309    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958435    4.102838   14.620998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.410959    1.630331   14.612354    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795166    4.070134   14.622642    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224575    4.889476   16.957428    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820282    2.436985   16.942445    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378250    4.901922   17.047926    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.961697    2.444767   17.044495    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527872    4.945254    9.993005    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953230    7.367716   10.015105    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366136    4.935813   10.016565    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787462    7.388253   10.018075    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224194    8.184720   12.303804    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799438    5.735064   12.306291    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377987    8.177364   12.279905    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947129    5.750316   12.288574    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.350826    6.545547   14.609829    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.791108    9.010703   14.619768    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233776    6.544363   14.596880    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.673879    8.995419   14.614681    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.403692   -0.001233   16.929047    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.662575    7.371190   17.019977    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542591    0.007690   16.981474    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.794448    7.383431   17.069236    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.390082   -0.024062    9.933466    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794824    2.455833   10.003474    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864712   -0.027259   10.001344    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295760    2.453510    9.911759    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704077    3.297389   12.320760    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280713    0.804684   12.326557    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.195115    3.280973   12.326427    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788208    0.813106   12.338108    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198487    1.623225   14.651962    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636583    4.094106   14.637593    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.679425    1.648970   14.646008    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117779    4.128609   14.650891    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.509125    4.933038   16.939963    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.095304    2.467234   16.962360    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720977    4.908185   16.955061    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279084    2.443583   16.949905    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.206817    4.935333    9.934058    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638171    7.375078   10.017156    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.731773    4.937599   10.011857    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130644    7.356135   10.020451    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523386    8.169287   12.330489    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114464    5.761340   12.322030    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060550    8.180372   12.336467    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.649515    5.751725   12.313210    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.077397    6.564747   14.623370    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473795    9.005875   14.623109    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.509532    6.561308   14.621152    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.917262    9.015617   14.646014    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.676097    0.022872   16.958916    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.922771    7.388342   16.956178    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862587   -0.000885   16.929035    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138386    7.374075   16.928298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:58:32  -187.787941  -2.19
iter:   2 16:01:07  -189.540089  -2.11  -2.14
iter:   3 16:03:41  -187.825683  -2.45  -2.07
iter:   4 16:06:17  -185.532213  -3.16  -2.15
iter:   5 16:08:52  -185.405693  -3.87  -2.75
iter:   6 16:11:27  -185.382894c -4.09  -2.96
iter:   7 16:14:02  -185.375452c -4.66  -3.03
iter:   8 16:16:36  -185.367770c -4.42  -3.16
iter:   9 16:19:10  -185.366830c -4.83  -3.31
iter:  10 16:21:45  -185.367396c -5.31  -3.41
iter:  11 16:24:19  -185.366308c -5.58  -3.40
iter:  12 16:26:53  -185.365412c -5.87  -3.48
iter:  13 16:29:27  -185.364834c -5.40  -3.59
iter:  14 16:32:02  -185.364989c -6.01  -3.74
iter:  15 16:34:37  -185.364894c -6.33  -3.80
iter:  16 16:37:08  -185.364750c -6.42  -3.85
iter:  17 16:39:34  -185.365003c -6.10  -3.86
iter:  18 16:42:07  -185.364776c -6.29  -3.89
iter:  19 16:44:41  -185.364526c -6.50  -4.13c
iter:  20 16:47:18  -185.364603c -6.76  -4.32c
iter:  21 16:49:59  -185.364567c -7.23  -4.39c
iter:  22 16:52:40  -185.364542c -7.50c -4.45c

Converged after 22 iterations.

Dipole moment: (-28.556177, 1.873257, -0.002600) |e|*Ang

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

Kinetic:       -331.786885
Potential:      +59.449809
External:        +0.000000
XC:             +93.030734
Entropy (-ST):   -3.518047
Local:           -4.299177
--------------------------
Free energy:   -187.123565
Extrapolated:  -185.364542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45326    1.45763
  0   476     -0.42721    1.34881
  0   477     -0.41761    1.30593
  0   478     -0.39195    1.18557

  1   475     -0.38696    1.16141
  1   476     -0.38189    1.13660
  1   477     -0.35483    1.00216
  1   478     -0.33975    0.92689


Fermi level: -0.35440

No gap

Forces in eV/Ang:
  0 Pd   -0.04713    0.01288   -0.08189
  1 Pd    0.00162    0.01908   -0.05463
  2 Pd    0.04783    0.01113   -0.04140
  3 Au    0.00269   -0.01619   -0.11513
  4 Pd   -0.05260   -0.01859   -0.04784
  5 Pd    0.00008    0.04333   -0.09328
  6 Au    0.00583   -0.05311   -0.01974
  7 Pd    0.01884    0.03630    0.08910
  8 Au   -0.00727   -0.03932    0.00081
  9 Pd    0.03145    0.01106    0.10458
 10 Pd   -0.07963    0.02215    0.03843
 11 Pd   -0.03741    0.06872    0.05965
 12 Pd   -0.00435    0.03201   -0.00169
 13 Pd   -0.01740    0.00486    0.04574
 14 Au   -0.01364    0.01222    0.12405
 15 Au    0.00711    0.01441    0.13405
 16 Pd   -0.00996   -0.01361   -0.08362
 17 Pd   -0.02216    0.03311   -0.06144
 18 Pd   -0.00332   -0.00476   -0.00041
 19 Pd    0.01055   -0.01146   -0.05666
 20 Pd    0.01171    0.01936    0.06734
 21 Pd    0.02054   -0.03486    0.02914
 22 Pd   -0.02803    0.00338    0.09438
 23 Pd    0.02086   -0.00707    0.08867
 24 Au    0.01849   -0.05308    0.09292
 25 Au    0.01553    0.02869    0.05732
 26 Pd   -0.02383    0.01767    0.12923
 27 Pd   -0.06776   -0.00543    0.06035
 28 Pd    0.01133    0.00427   -0.03120
 29 Au   -0.03101   -0.01625    0.08784
 30 Pd   -0.00518   -0.02364   -0.00689
 31 Au   -0.00061   -0.00235    0.12247
 32 Au   -0.00457    0.01116   -0.10793
 33 Pd    0.01261   -0.01395    0.02380
 34 Pd    0.01645   -0.01562    0.02102
 35 Au   -0.00104    0.00741   -0.10532
 36 Pd   -0.01499   -0.02053   -0.05430
 37 Au    0.00492    0.03763   -0.04804
 38 Pd    0.04707    0.00842   -0.09123
 39 Pd   -0.00644   -0.02048   -0.07819
 40 Pd    0.01834    0.02264   -0.08067
 41 Au   -0.03614    0.04422   -0.02804
 42 Pd    0.06906   -0.04922   -0.06191
 43 Pd    0.02882   -0.03962   -0.07209
 44 Pd    0.04742   -0.00790   -0.00304
 45 Pd   -0.00142   -0.00489    0.03079
 46 Pd   -0.02891    0.01247    0.05201
 47 Pd   -0.01208    0.00552    0.06208
 48 Au    0.02640   -0.01602   -0.11981
 49 Pd    0.01759    0.00649   -0.01232
 50 Pd   -0.00537   -0.00921   -0.00338
 51 Pd   -0.00133    0.02500   -0.02136
 52 Pd    0.04196    0.05317    0.01998
 53 Pd   -0.01479   -0.06462    0.04395
 54 Pd   -0.01166    0.05829   -0.05537
 55 Pd   -0.02600   -0.04506   -0.01846
 56 Pd   -0.10007   -0.01394    0.06209
 57 Pd   -0.00294    0.01902   -0.03970
 58 Pd    0.08335   -0.03811   -0.04057
 59 Pd    0.05523   -0.01691   -0.06044
 60 Pd    0.00137   -0.01343    0.00178
 61 Pd    0.02908   -0.02130    0.01409
 62 Pd   -0.01296   -0.01636    0.05474
 63 Pd    0.00069    0.02046    0.01734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711069   -0.021510    9.975644    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116161    2.456800    9.972938    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518091   -0.020898   10.006666    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959957    2.466977    9.881863    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390746    3.276293   12.328224    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976195    0.796131   12.303104    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.534128    3.295769   12.290780    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124562    0.809785   12.280650    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549108    1.646701   14.650221    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963104    4.102689   14.637817    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.402805    1.633022   14.617879    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788181    4.077213   14.635305    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225618    4.889722   16.957009    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.822476    2.433200   16.946603    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376661    4.903399   17.082737    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.963195    2.444659   17.080318    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524396    4.949544    9.980608    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948543    7.371597   10.009642    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362958    4.939587   10.021251    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787271    7.389288   10.014004    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227790    8.184877   12.309464    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805549    5.730659   12.303859    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373945    8.175848   12.284823    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944725    5.751104   12.290621    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.352492    6.540224   14.629539    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.790521    9.006958   14.630446    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231431    6.548132   14.612856    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.671981    8.989745   14.623764    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.411170   -0.000600   16.918641    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.663597    7.368019   17.044646    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542421    0.005363   16.985722    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.792266    7.384464   17.105876    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.390863   -0.027153    9.906274    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797078    2.453371   10.008847    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867918   -0.034792   10.006791    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.296996    2.453808    9.881770    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698210    3.297277   12.312319    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280080    0.810652   12.317040    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203147    3.282475   12.309765    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786219    0.806154   12.327068    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199481    1.623453   14.645853    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633390    4.099317   14.636052    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.683722    1.645962   14.639761    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120885    4.129510   14.645911    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.510839    4.935002   16.936451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.090415    2.468596   16.968724    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719944    4.909262   16.962502    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275991    2.441724   16.958347    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210206    4.936375    9.905157    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642147    7.376781   10.019993    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.736172    4.941161   10.014803    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132196    7.356614   10.022871    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524846    8.172776   12.335562    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111876    5.758906   12.328242    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062227    8.187835   12.328943    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648313    5.746997   12.305850    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067932    6.565299   14.634061    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474308    9.006429   14.616270    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514640    6.558602   14.613373    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.917657    9.011838   14.641422    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.671413    0.024601   16.960256    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.921868    7.387587   16.957163    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859588   -0.003234   16.932339    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141330    7.377851   16.924978    ( 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 16:56:31  -186.452984  -2.42
iter:   2 16:59:11  -187.278461  -2.47  -2.29
iter:   3 17:01:50  -186.668721  -2.77  -2.23
iter:   4 17:04:30  -185.450155  -3.55  -2.28
iter:   5 17:07:09  -185.425354  -4.37  -2.95
iter:   6 17:09:48  -185.417445c -4.23  -3.06
iter:   7 17:12:26  -185.410802c -4.78  -3.14
iter:   8 17:15:03  -185.406438c -4.75  -3.28
iter:   9 17:17:41  -185.405728c -5.36  -3.45
iter:  10 17:20:19  -185.405513c -5.59  -3.52
iter:  11 17:22:55  -185.407962c -5.39  -3.62
iter:  12 17:25:30  -185.405619c -5.73  -3.53
iter:  13 17:28:04  -185.405020c -5.95  -3.73
iter:  14 17:30:42  -185.405031c -6.44  -3.93
iter:  15 17:33:20  -185.404829c -6.57  -4.01c
iter:  16 17:35:58  -185.404625c -6.57  -4.08c
iter:  17 17:38:37  -185.404586c -6.60  -4.16c
iter:  18 17:41:22  -185.404517c -6.91  -4.20c
iter:  19 17:44:06  -185.404462c -7.20  -4.22c
iter:  20 17:46:51  -185.404481c -6.99  -4.41c
iter:  21 17:49:36  -185.404472c -7.28  -4.55c
iter:  22 17:52:20  -185.404474c -7.72c -4.64c

Converged after 22 iterations.

Dipole moment: (-26.989028, 2.722568, -0.002393) |e|*Ang

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

Kinetic:       -338.687719
Potential:      +65.121141
External:        +0.000000
XC:             +94.227226
Entropy (-ST):   -3.511165
Local:           -4.309539
--------------------------
Free energy:   -187.160057
Extrapolated:  -185.404474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45782    1.45755
  0   476     -0.43405    1.35870
  0   477     -0.42075    1.29941
  0   478     -0.39707    1.18822

  1   475     -0.39081    1.15782
  1   476     -0.38442    1.12655
  1   477     -0.35801    0.99515
  1   478     -0.34493    0.92988


Fermi level: -0.35898

No gap

Forces in eV/Ang:
  0 Pd    0.00126    0.02672   -0.00923
  1 Pd   -0.00045   -0.00460   -0.03249
  2 Pd    0.00964    0.01996   -0.03130
  3 Au   -0.00011    0.00256   -0.05898
  4 Pd    0.01126   -0.00265    0.02171
  5 Pd   -0.01564    0.01822   -0.01205
  6 Au   -0.00130   -0.01506    0.00879
  7 Pd    0.00061   -0.01669    0.03959
  8 Au    0.01047   -0.02653   -0.00142
  9 Pd    0.00341   -0.02547    0.04230
 10 Pd   -0.03850    0.01875   -0.02065
 11 Pd    0.00036    0.00031   -0.02498
 12 Pd   -0.02407    0.03368    0.03522
 13 Pd   -0.03030    0.03558    0.03127
 14 Au    0.00555   -0.00340    0.07923
 15 Au   -0.01662   -0.00026    0.04267
 16 Pd    0.01646   -0.03827   -0.02640
 17 Pd    0.00384    0.00959   -0.02188
 18 Pd    0.01003   -0.01956   -0.01544
 19 Pd    0.01280   -0.01094   -0.01047
 20 Pd   -0.02319    0.02351    0.06512
 21 Pd   -0.00167   -0.01421    0.06327
 22 Pd    0.02265    0.00609    0.06750
 23 Pd    0.04271   -0.02266    0.09093
 24 Au    0.04728   -0.02785    0.02025
 25 Au    0.01467    0.02437    0.03192
 26 Pd   -0.03133    0.00561    0.07837
 27 Pd   -0.05898    0.03772    0.00124
 28 Pd   -0.04145   -0.00489    0.00889
 29 Au   -0.03470    0.01187    0.05257
 30 Pd    0.00377   -0.00824    0.00250
 31 Au    0.00442    0.00054    0.05751
 32 Au    0.00644    0.03443   -0.06421
 33 Pd    0.00327   -0.00884   -0.02439
 34 Pd   -0.00695    0.02502   -0.02564
 35 Au    0.00220    0.00210   -0.05096
 36 Pd    0.03396   -0.03594   -0.04459
 37 Au    0.03729    0.01991   -0.03811
 38 Pd   -0.03188    0.01389   -0.01685
 39 Pd   -0.01876    0.04755   -0.02305
 40 Pd   -0.00225    0.04720   -0.06976
 41 Au   -0.01752   -0.02544   -0.02469
 42 Pd    0.03372   -0.00468   -0.02449
 43 Pd   -0.00334   -0.06327   -0.04700
 44 Pd    0.03241   -0.01883    0.01381
 45 Pd    0.02609   -0.00819   -0.01098
 46 Pd   -0.01965   -0.00051    0.01305
 47 Pd    0.00028    0.01749   -0.01320
 48 Au    0.00592   -0.00982   -0.04763
 49 Pd   -0.00543   -0.00491   -0.02524
 50 Pd   -0.02428   -0.02628   -0.03370
 51 Pd   -0.00327    0.02282   -0.01357
 52 Pd    0.03887    0.01670   -0.02027
 53 Pd   -0.00860   -0.04441    0.00876
 54 Pd   -0.03626    0.00551   -0.00359
 55 Pd   -0.04190    0.00903    0.03064
 56 Pd   -0.04872   -0.00532    0.00796
 57 Pd   -0.01183    0.01707   -0.02911
 58 Pd    0.03476   -0.02505    0.00953
 59 Pd    0.05898    0.01763   -0.03194
 60 Pd    0.01406   -0.02506   -0.00929
 61 Pd    0.03624   -0.01478    0.02268
 62 Pd    0.01695   -0.00395    0.00944
 63 Pd   -0.01263   -0.00501    0.00523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709886   -0.019598    9.969522    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116248    2.456681    9.964114    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519653   -0.019540   10.002260    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959638    2.467320    9.859899    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388287    3.274566   12.328044    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976460    0.799604   12.293286    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536884    3.292855   12.285286    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125313    0.808778   12.282600    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.554034    1.645999   14.654674    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965007    4.097689   14.650198    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395557    1.636497   14.617369    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785342    4.078659   14.638187    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223061    4.893070   16.961533    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820546    2.435402   16.951153    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377184    4.903693   17.109939    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.961398    2.443824   17.102474    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525046    4.947725    9.973386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947094    7.373730   10.006334    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362356    4.939628   10.022492    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788393    7.388938   10.013015    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226242    8.187000   12.318536    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808767    5.727689   12.308736    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376000    8.175676   12.292274    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947430    5.748479   12.299043    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.360218    6.536399   14.642739    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.790992    9.004728   14.640039    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226153    6.551079   14.628554    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.665992    8.991253   14.627533    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.409737   -0.001058   16.914349    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.660974    7.368360   17.063401    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543136    0.003841   16.989103    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.791113    7.385180   17.130833    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.392329   -0.024893    9.885236    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798496    2.451203   10.007894    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868331   -0.035352   10.006049    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.297975    2.453899    9.860850    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699137    3.292929   12.303022    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.284552    0.816109   12.306961    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202426    3.284872   12.300151    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782671    0.808861   12.319891    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199143    1.629090   14.636642    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.631040    4.096548   14.633394    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687375    1.646397   14.635548    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120811    4.123265   14.640252    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514205    4.933947   16.936047    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.091048    2.468626   16.969616    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717918    4.909341   16.966268    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274536    2.442697   16.958596    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.212102    4.936395    9.885978    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643166    7.376895   10.019205    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.735790    4.940359   10.012362    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132801    7.358828   10.024015    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528790    8.174601   12.334844    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109910    5.754788   12.330979    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059165    8.190644   12.325751    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.642830    5.747246   12.305514    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060165    6.565721   14.639690    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473207    9.007925   14.609939    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518242    6.555551   14.611893    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.923440    9.012275   14.637466    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.670288    0.022732   16.959605    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.925258    7.385956   16.959836    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860578   -0.004427   16.932813    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141327    7.378617   16.922268    ( 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 17:56:20  -185.845732  -2.73
iter:   2 17:59:05  -185.606556  -2.98  -2.49
iter:   3 18:01:50  -185.470006c -3.80  -2.76
iter:   4 18:04:34  -185.491908c -4.22  -2.90
iter:   5 18:07:18  -185.430411c -4.63  -2.84
iter:   6 18:10:04  -185.424232c -4.65  -3.25
iter:   7 18:12:47  -185.423252c -5.02  -3.43
iter:   8 18:15:16  -185.422798c -5.61  -3.54
iter:   9 18:17:56  -185.422527c -5.88  -3.60
iter:  10 18:20:36  -185.423925c -5.53  -3.66
iter:  11 18:23:14  -185.423361c -5.81  -3.65
iter:  12 18:25:49  -185.422326c -6.24  -3.72
iter:  13 18:28:32  -185.422423c -6.70  -3.99
iter:  14 18:31:14  -185.422207c -6.70  -4.03c
iter:  15 18:33:58  -185.421981c -6.60  -4.12c
iter:  16 18:36:39  -185.422013c -6.90  -4.20c
iter:  17 18:39:20  -185.421978c -7.16  -4.27c
iter:  18 18:41:56  -185.421888c -7.29  -4.29c
iter:  19 18:44:34  -185.421931c -7.33  -4.40c
iter:  20 18:47:15  -185.421877c -7.26  -4.50c
iter:  21 18:49:55  -185.421857c -7.60c -4.63c

Converged after 21 iterations.

Dipole moment: (-26.362528, 2.974750, -0.001993) |e|*Ang

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

Kinetic:       -343.936615
Potential:      +69.482397
External:        +0.000000
XC:             +95.117515
Entropy (-ST):   -3.504764
Local:           -4.332772
--------------------------
Free energy:   -187.174238
Extrapolated:  -185.421857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46151    1.45843
  0   476     -0.43821    1.36166
  0   477     -0.42337    1.29552
  0   478     -0.40123    1.19150

  1   475     -0.39416    1.15724
  1   476     -0.38671    1.12071
  1   477     -0.36045    0.99001
  1   478     -0.34874    0.93156


Fermi level: -0.36245

No gap

Forces in eV/Ang:
  0 Pd    0.02426    0.00871    0.01236
  1 Pd    0.00449   -0.01335   -0.01998
  2 Pd   -0.00123    0.00873   -0.01321
  3 Au    0.00611    0.00856   -0.00963
  4 Pd    0.01654    0.01189    0.01236
  5 Pd   -0.01662   -0.00053   -0.00455
  6 Au    0.00230   -0.00716    0.00955
  7 Pd    0.01548   -0.02586    0.01591
  8 Au   -0.01281   -0.02333   -0.01650
  9 Pd    0.00607   -0.00459    0.02046
 10 Pd    0.01222    0.00007   -0.01043
 11 Pd    0.00958   -0.02130   -0.01148
 12 Pd   -0.01635    0.01552    0.03225
 13 Pd   -0.02598    0.02156   -0.00245
 14 Au    0.00396   -0.01429    0.02903
 15 Au   -0.00717   -0.00082   -0.00101
 16 Pd    0.02037   -0.02381    0.01189
 17 Pd    0.02649   -0.00992    0.01560
 18 Pd    0.01857   -0.01685   -0.00144
 19 Pd    0.00791   -0.00708    0.02879
 20 Pd   -0.02551    0.01413    0.02390
 21 Pd   -0.00961    0.00428    0.03303
 22 Pd    0.02830   -0.00661    0.02510
 23 Pd    0.04423   -0.01545    0.05778
 24 Au    0.00494   -0.03145    0.00610
 25 Au    0.01063    0.04288    0.02028
 26 Pd    0.00534   -0.01782    0.05370
 27 Pd   -0.02140    0.02533   -0.01047
 28 Pd   -0.03427    0.00011    0.01356
 29 Au   -0.01511    0.01471    0.01638
 30 Pd   -0.00201    0.00059    0.02222
 31 Au    0.00456    0.00437    0.03152
 32 Au   -0.00590    0.02085   -0.01541
 33 Pd   -0.00520    0.01174   -0.04582
 34 Pd   -0.00924    0.03533   -0.04459
 35 Au   -0.00490    0.00484   -0.01685
 36 Pd    0.02401   -0.01412   -0.03736
 37 Au    0.00541    0.00167   -0.00916
 38 Pd   -0.02593    0.01451   -0.01278
 39 Pd   -0.00681    0.03581   -0.00556
 40 Pd   -0.01750    0.00748   -0.03585
 41 Au   -0.00922    0.00102   -0.02091
 42 Pd    0.01686   -0.01026   -0.01050
 43 Pd   -0.01330   -0.03259   -0.01453
 44 Pd    0.00650   -0.01692    0.01792
 45 Pd    0.01781   -0.00740   -0.01582
 46 Pd   -0.00712   -0.00641   -0.01726
 47 Pd    0.00300    0.00968   -0.03714
 48 Au   -0.01300   -0.00335    0.01151
 49 Pd   -0.01692    0.00548   -0.01148
 50 Pd   -0.01916   -0.01750   -0.03139
 51 Pd   -0.00703    0.00527   -0.00698
 52 Pd    0.02320    0.00433   -0.01804
 53 Pd   -0.00677   -0.01604   -0.01263
 54 Pd   -0.03043   -0.00088    0.00503
 55 Pd   -0.03443    0.01090    0.03564
 56 Pd   -0.02123   -0.00783   -0.00875
 57 Pd   -0.00370    0.02185   -0.01672
 58 Pd    0.01178   -0.01200    0.02384
 59 Pd    0.02029    0.03050   -0.02096
 60 Pd    0.01454   -0.00814    0.00201
 61 Pd    0.01896   -0.00795    0.02094
 62 Pd    0.01157    0.01215   -0.03302
 63 Pd   -0.01275   -0.01176   -0.00227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.712449   -0.018132    9.967977    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117101    2.454873    9.957205    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520394   -0.018074    9.998875    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960302    2.468528    9.848310    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388082    3.275267   12.328268    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974783    0.801342   12.286509    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539407    3.290251   12.282688    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128068    0.805335   12.284626    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.554888    1.643460   14.655214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966992    4.094778   14.659562    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394029    1.637980   14.616955    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784860    4.076801   14.640008    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220015    4.896233   16.967400    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816609    2.438521   16.952247    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377840    4.902171   17.126748    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.959937    2.443337   17.113370    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527861    4.944519    9.971920    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949975    7.373204   10.007449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364361    4.937861   10.023719    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789774    7.387975   10.017016    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222456    8.189343   12.324865    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809579    5.727110   12.313624    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380438    8.174474   12.297902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953682    5.745317   12.308752    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.364152    6.530856   14.652034    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.792136    9.008111   14.648139    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224726    6.550287   14.643570    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.661335    8.994244   14.628776    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.405441   -0.001069   16.913331    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.658370    7.370178   17.074513    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543079    0.003238   16.994091    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.790764    7.386094   17.147275    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391873   -0.021718    9.873317    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798523    2.452004   10.001637    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867599   -0.031331   10.000242    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.297571    2.454625    9.848449    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701437    3.289460   12.293484    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.286414    0.819250   12.300601    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200135    3.287833   12.292455    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780396    0.813564   12.315095    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.196685    1.631708   14.628620    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629034    4.096140   14.629796    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690820    1.645341   14.632318    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118954    4.117073   14.636621    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516169    4.931416   16.937864    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.093163    2.467830   16.968207    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716260    4.908563   16.965380    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274057    2.444080   16.953834    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.211245    4.936113    9.878467    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641532    7.378007   10.018077    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.733491    4.938264   10.007653    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132180    7.360117   10.024210    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.533032    8.175877   12.332490    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108166    5.751653   12.330313    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054401    8.192250   12.324210    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635968    5.748295   12.308971    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054057    6.564956   14.641945    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472513    9.011315   14.604937    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520940    6.552968   14.614208    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.927833    9.016079   14.633274    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.671366    0.021226   16.959815    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.929027    7.384203   16.963414    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862106   -0.003166   16.927944    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139804    7.377598   16.920105    ( 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 18:53:39  -185.725191  -2.89
iter:   2 18:56:27  -185.569958  -3.13  -2.59
iter:   3 18:59:15  -185.446678c -3.97  -2.85
iter:   4 19:01:59  -185.465110c -4.48  -3.10
iter:   5 19:04:46  -185.435478c -4.79  -2.98
iter:   6 19:07:35  -185.430823c -4.90  -3.31
iter:   7 19:10:22  -185.429948c -5.21  -3.50
iter:   8 19:13:12  -185.429675c -5.67  -3.62
iter:   9 19:16:00  -185.429300c -6.02  -3.68
iter:  10 19:18:47  -185.430358c -5.80  -3.77
iter:  11 19:21:32  -185.430209c -5.93  -3.70
iter:  12 19:24:17  -185.429264c -6.37  -3.81
iter:  13 19:27:01  -185.429379c -6.70  -4.05c
iter:  14 19:29:45  -185.429342c -7.00  -4.09c
iter:  15 19:32:29  -185.429176c -6.88  -4.16c
iter:  16 19:35:14  -185.429191c -6.88  -4.24c
iter:  17 19:38:02  -185.429267c -7.00  -4.25c
iter:  18 19:40:50  -185.429056c -7.23  -4.26c
iter:  19 19:43:37  -185.429079c -7.54c -4.46c

Converged after 19 iterations.

Dipole moment: (-26.211772, 2.825549, -0.001863) |e|*Ang

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

Kinetic:       -347.292340
Potential:      +72.296845
External:        +0.000000
XC:             +95.647800
Entropy (-ST):   -3.500188
Local:           -4.331290
--------------------------
Free energy:   -187.179173
Extrapolated:  -185.429079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46391    1.45974
  0   476     -0.44069    1.36346
  0   477     -0.42531    1.29498
  0   478     -0.40363    1.19313

  1   475     -0.39596    1.15597
  1   476     -0.38821    1.11795
  1   477     -0.36181    0.98648
  1   478     -0.35090    0.93206


Fermi level: -0.36451

No gap

Forces in eV/Ang:
  0 Pd    0.01705   -0.00878    0.02056
  1 Pd    0.00672   -0.00946   -0.00322
  2 Pd   -0.00189   -0.00327   -0.00424
  3 Au    0.00388    0.00989    0.01684
  4 Pd    0.01128    0.00407    0.00305
  5 Pd    0.00534   -0.01106    0.00473
  6 Au   -0.00204    0.00993    0.01439
  7 Pd    0.00444   -0.01042   -0.00951
  8 Au    0.00835    0.00940   -0.01192
  9 Pd   -0.01217   -0.00917    0.00064
 10 Pd    0.01274   -0.01646   -0.00682
 11 Pd    0.01633   -0.02073    0.00084
 12 Pd    0.00458   -0.00975    0.01870
 13 Pd   -0.00328   -0.00717   -0.01661
 14 Au   -0.00185   -0.00802    0.00028
 15 Au   -0.00505   -0.00630   -0.02787
 16 Pd    0.01262    0.00837    0.03682
 17 Pd    0.01790   -0.01531    0.03617
 18 Pd    0.00690   -0.00142    0.00327
 19 Pd    0.00381   -0.00297    0.02812
 20 Pd   -0.00214   -0.00812    0.00895
 21 Pd   -0.00307    0.01515    0.02357
 22 Pd    0.00407   -0.00442    0.01735
 23 Pd    0.00214    0.00202    0.01759
 24 Au   -0.00451    0.01635    0.01007
 25 Au   -0.00518   -0.01748    0.00994
 26 Pd    0.00741    0.00217    0.01939
 27 Pd    0.01883   -0.00163   -0.01209
 28 Pd   -0.00296   -0.00295    0.00808
 29 Au    0.01351    0.00712   -0.00822
 30 Pd   -0.00127    0.01239    0.02833
 31 Au   -0.00473    0.00382    0.00477
 32 Au   -0.00381   -0.00488    0.02238
 33 Pd   -0.01063    0.01645   -0.04026
 34 Pd   -0.00428    0.01039   -0.02999
 35 Au    0.00000    0.00149    0.00601
 36 Pd    0.00516    0.00962   -0.01622
 37 Au   -0.00992   -0.01009   -0.00484
 38 Pd   -0.00266    0.00434   -0.00617
 39 Pd   -0.00198    0.00002   -0.01415
 40 Pd   -0.00215   -0.00888   -0.00967
 41 Au    0.00249   -0.00962   -0.01655
 42 Pd   -0.01987    0.00825   -0.01085
 43 Pd   -0.00527    0.00957   -0.00645
 44 Pd   -0.01748   -0.00351    0.01221
 45 Pd    0.00138   -0.00187   -0.01096
 46 Pd    0.00068   -0.00464   -0.02958
 47 Pd   -0.00033    0.00090   -0.04273
 48 Au   -0.00552    0.01254    0.03516
 49 Pd   -0.01143    0.00208    0.01007
 50 Pd   -0.00865    0.00690   -0.00960
 51 Pd   -0.00118   -0.00481    0.01038
 52 Pd   -0.00795   -0.01322   -0.01121
 53 Pd    0.00033    0.01652   -0.01095
 54 Pd   -0.00081   -0.00859    0.00596
 55 Pd    0.00006    0.01524    0.00754
 56 Pd    0.02327    0.01034   -0.02268
 57 Pd   -0.00160   -0.01401   -0.00750
 58 Pd   -0.02296    0.01239    0.01079
 59 Pd   -0.00957   -0.00172   -0.00680
 60 Pd   -0.00443    0.00805    0.01630
 61 Pd   -0.01096    0.00826    0.00515
 62 Pd   -0.00313    0.00871   -0.04477
 63 Pd   -0.00453   -0.00150   -0.01472

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    52.311    52.310   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    263.345   263.345   1.1% |
Hamiltonian:                                31.732     0.144   0.0% |
 Atomic:                                     5.076     3.295   0.0% |
  XC Correction:                             1.781     1.781   0.0% |
 Calculate atomic Hamiltonians:             20.135    20.135   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.301     6.301   0.0% |
LCAO initialization:                       227.376     0.401   0.0% |
 LCAO eigensolver:                           9.352     0.003   0.0% |
  Calculate projections:                     0.178     0.178   0.0% |
  DenseAtomicCorrection:                     0.097     0.097   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.695     1.695   0.0% |
  Potential matrix:                          7.279     7.279   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             215.485   215.485   0.9% |
 Set positions (LCAO WFS):                   2.139     0.506   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.191     1.191   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.512     0.512   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               22734.851  1108.706   4.7% |-|
 Davidson:                               19349.654  3757.410  16.1% |-----|
  Apply H:                                1632.060  1603.782   6.9% |--|
   HMM T:                                   28.278    28.278   0.1% |
  Subspace diag:                          3028.671     0.044   0.0% |
   calc_h_matrix:                         2118.318   562.214   2.4% ||
    Apply H:                              1556.104  1526.745   6.5% |--|
     HMM T:                                 29.359    29.359   0.1% |
   diagonalize:                             75.125    75.125   0.3% |
   rotate_psi:                             835.185   835.185   3.6% ||
  calc. matrices:                         6703.884  3500.375  15.0% |-----|
   Apply H:                               3203.509  3145.434  13.4% |----|
    HMM T:                                  58.075    58.075   0.2% |
  diagonalize:                            2569.497  2569.497  11.0% |---|
  rotate_psi:                             1658.132  1658.132   7.1% |--|
 Density:                                 1444.289     0.009   0.0% |
  Atomic density matrices:                   3.532     3.532   0.0% |
  Mix:                                     582.349   582.349   2.5% ||
  Multipole moments:                         0.182     0.182   0.0% |
  Pseudo density:                          858.217   858.208   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              763.149     3.518   0.0% |
  Atomic:                                  139.712    94.720   0.4% |
   XC Correction:                           44.992    44.992   0.2% |
  Calculate atomic Hamiltonians:           474.728   474.728   2.0% ||
  Communicate:                               0.495     0.495   0.0% |
  Poisson:                                   1.739     1.739   0.0% |
  XC 3D grid:                              142.957   142.957   0.6% |
 Orthonormalize:                            69.054     0.003   0.0% |
  calc_s_matrix:                            11.818    11.818   0.1% |
  inverse-cholesky:                          1.373     1.373   0.0% |
  projections:                              38.592    38.592   0.2% |
  rotate_psi_s:                             17.268    17.268   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      85.450    85.450   0.4% |
-------------------------------------------------------------------
Total:                                             23395.654 100.0%

Memory usage: 2.10 GiB
Date: Mon Mar 27 19:44:24 2023
