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

User:   lacmarco@node248.cluster
Date:   Mon Mar 27 13:17:01 2023
Arch:   x86_64
Pid:    75055
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: 253.14 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     Pd     Au               
                 Pd     Pd    AAu    AAu    Au     Pd       
                                                            
            Pd     Pd    APd    PAu    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Au     Au     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    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 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 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 Pd     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 Au    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 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 Pd     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 Au     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 Au    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 Au     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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 13:24:17  -239.164887
iter:   2 13:26:54  -223.166129  -1.32  -1.20
iter:   3 13:29:31  -240.561151  -1.28  -1.27
iter:   4 13:32:08  -209.126695  -1.14  -1.24
iter:   5 13:34:45  -200.039677  -0.82  -1.40
iter:   6 13:37:21  -191.902920  -1.86  -1.71
iter:   7 13:39:59  -187.951253  -2.16  -1.79
iter:   8 13:42:37  -186.271452  -2.24  -1.85
iter:   9 13:45:17  -186.851735  -2.04  -1.94
iter:  10 13:48:00  -185.799604  -2.74  -2.03
iter:  11 13:50:42  -185.270711  -3.10  -2.05
iter:  12 13:53:24  -185.014822  -3.21  -2.16
iter:  13 13:56:06  -184.844402c -3.10  -2.29
iter:  14 13:58:49  -184.793580c -3.51  -2.48
iter:  15 14:01:32  -184.832126c -3.66  -2.57
iter:  16 14:04:14  -184.994000c -3.61  -2.58
iter:  17 14:06:58  -184.696977c -3.73  -2.51
iter:  18 14:09:42  -184.677946c -3.86  -2.82
iter:  19 14:12:27  -184.667787c -4.45  -2.99
iter:  20 14:15:11  -184.663628c -4.82  -3.09
iter:  21 14:17:55  -184.663610c -4.85  -3.18
iter:  22 14:20:39  -184.680313c -4.63  -3.21
iter:  23 14:23:21  -184.660017c -5.03  -3.11
iter:  24 14:26:05  -184.659467c -5.62  -3.41
iter:  25 14:28:48  -184.659352c -5.82  -3.46
iter:  26 14:31:31  -184.659726c -5.91  -3.56
iter:  27 14:34:13  -184.659323c -6.09  -3.62
iter:  28 14:36:57  -184.660266c -6.00  -3.73
iter:  29 14:39:41  -184.659183c -5.90  -3.72
iter:  30 14:42:22  -184.659043c -6.22  -3.82
iter:  31 14:45:04  -184.659081c -6.34  -4.03c
iter:  32 14:47:47  -184.659042c -6.78  -4.17c
iter:  33 14:50:31  -184.658912c -7.07  -4.23c
iter:  34 14:53:13  -184.658954c -7.30  -4.30c
iter:  35 14:55:55  -184.658756c -7.07  -4.36c
iter:  36 14:58:42  -184.658807c -7.24  -4.41c
iter:  37 15:01:29  -184.658769c -7.73c -4.62c

Converged after 37 iterations.

Dipole moment: (-26.867881, 3.936289, -0.007443) |e|*Ang

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

Kinetic:       -306.506515
Potential:      +38.646045
External:        +0.000000
XC:             +89.180631
Entropy (-ST):   -3.473018
Local:           -4.242421
--------------------------
Free energy:   -186.395278
Extrapolated:  -184.658769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43943    1.45401
  0   476     -0.41908    1.36963
  0   477     -0.39943    1.28193
  0   478     -0.38458    1.21224

  1   475     -0.38044    1.19237
  1   476     -0.36622    1.12306
  1   477     -0.34395    1.01237
  1   478     -0.32142    0.90007


Fermi level: -0.34148

No gap

Forces in eV/Ang:
  0 Pd   -0.04744   -0.10412    0.09162
  1 Au   -0.32826   -0.05549   -0.63082
  2 Pd    0.00778   -0.26558    0.05443
  3 Au    0.32492   -0.06563   -0.62726
  4 Pd    0.29084    0.05205    0.20208
  5 Pd    0.14829   -0.18941    0.06304
  6 Au    0.00273    0.17535    0.42832
  7 Pd   -0.12206   -0.16866    0.04945
  8 Pd   -0.01066    0.22414    0.06988
  9 Pd    0.02417   -0.15225   -0.08141
 10 Pd   -0.01733    0.05515   -0.26767
 11 Pd   -0.02146   -0.00938   -0.49160
 12 Au    0.20696    0.01961    0.46320
 13 Au   -0.10009   -0.18525    0.45598
 14 Au   -0.27586    0.17149    0.45828
 15 Pd   -0.23138   -0.09787   -0.07297
 16 Pd   -0.00114    0.31656   -0.10265
 17 Pd    0.06716   -0.06621   -0.01976
 18 Pd    0.10528    0.12944    0.06736
 19 Pd   -0.02949    0.00896    0.09422
 20 Pd   -0.08389    0.05900   -0.26911
 21 Pd   -0.19039   -0.01290    0.01925
 22 Pd    0.19499   -0.09128   -0.29484
 23 Pd    0.25620   -0.03198   -0.08965
 24 Pd    0.17248   -0.19119   -0.23001
 25 Au   -0.02019    0.01950   -0.00625
 26 Pd   -0.16615   -0.19007   -0.24490
 27 Au    0.22749    0.20203   -0.20007
 28 Pd   -0.06248    0.03667    0.10528
 29 Au    0.12027    0.01362    0.62935
 30 Pd   -0.06553    0.20323    0.17015
 31 Pd   -0.14679    0.13688    0.12642
 32 Pd    0.03792   -0.10567    0.08211
 33 Pd    0.14518    0.00881    0.08944
 34 Pd    0.00624    0.11752    0.00269
 35 Pd   -0.13595   -0.01433    0.06224
 36 Pd   -0.19980   -0.09797    0.20307
 37 Pd    0.05586    0.24487   -0.10497
 38 Pd   -0.08604   -0.15738    0.04016
 39 Pd   -0.07402    0.17205    0.06615
 40 Pd    0.01558    0.21640   -0.40501
 41 Pd    0.14292   -0.16221   -0.09805
 42 Pd    0.00017    0.29630   -0.06802
 43 Pd   -0.13399   -0.11383    0.09924
 44 Pd   -0.13668   -0.09524    0.02416
 45 Pd   -0.00501    0.03077   -0.13193
 46 Pd    0.15186   -0.11910   -0.06132
 47 Pd    0.28509   -0.00654   -0.04037
 48 Pd   -0.08510   -0.07109   -0.01139
 49 Pd    0.02278    0.09806   -0.01264
 50 Pd   -0.01022    0.08107   -0.07176
 51 Pd   -0.04846   -0.06649   -0.02840
 52 Au   -0.11753    0.05869   -0.40149
 53 Pd   -0.07979   -0.01379   -0.08699
 54 Pd   -0.03765    0.10610   -0.13731
 55 Au    0.01315   -0.01962   -0.00471
 56 Pd    0.10690   -0.18052   -0.07124
 57 Pd   -0.27788    0.12918   -0.10370
 58 Au   -0.15125   -0.33625    0.17929
 59 Au    0.16545    0.18802   -0.01439
 60 Pd    0.14910    0.09166    0.17574
 61 Pd    0.06586   -0.05837    0.20281
 62 Au   -0.02565   -0.08511    0.63309
 63 Pd    0.00072   -0.08338    0.08620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697527   -0.010412   10.009162    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.088210    2.451823    9.936918    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540579   -0.026558   10.005443    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.991057    2.450809    9.937274    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.406414    3.281701   12.337040    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973394    0.800183   12.323137    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.540074    3.294031   12.359665    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108830    0.802258   12.321778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538735    1.660662   14.640653    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960982    4.080395   14.625525    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375597    1.643763   14.606898    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793948    4.094682   14.584505    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235554    4.916706   16.996818    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786084    2.438847   16.996096    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.349743    4.931893   16.996326    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935427    2.447585   16.943200    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539687    4.946400    9.989735    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965281    7.365495    9.998024    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387857    4.927688   10.006736    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793144    7.373012   10.009422    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206469    8.197140   12.289922    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777055    5.732578   12.318758    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.396828    8.182113   12.287348    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984185    5.730670   12.307868    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394577    6.533874   14.610664    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794074    9.012314   14.633040    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198243    6.533986   14.609175    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.656372    9.030567   14.613658    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371081    0.003667   16.961026    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.645649    7.373478   17.013432    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533248    0.020323   16.967512    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781414    7.385804   16.963140    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381122   -0.010567   10.008211    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810612    2.458253   10.008944    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865367    0.011752   10.000269    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269913    2.455939   10.006224    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.682291    3.266699   12.337140    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289093    0.843611   12.306335    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206254    3.260758   12.320848    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788692    0.836329   12.323447    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216416    1.659888   14.593164    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647914    4.079399   14.623861    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702289    1.667878   14.626863    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107637    4.084237   14.643589    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526133    4.905221   16.952914    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120536    2.460449   16.937305    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717458    4.902834   16.944365    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312016    2.456718   16.946461    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206349    4.907635    9.998861    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635901    7.381922    9.998736    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701250    4.922851    9.992824    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116190    7.365467    9.997160    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.528048    8.197110   12.276683    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113057    5.732489   12.308133    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048623    8.201850   12.303102    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.634938    5.731906   12.316361    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063077    6.534941   14.626541    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.443364    9.023282   14.623295    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.524675    6.519367   14.651594    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.975110    9.029166   14.632226    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717182    0.009166   16.968072    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965151    7.366279   16.970779    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862178   -0.008511   17.013807    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121108    7.363778   16.959118    ( 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 15:05:30  -195.011092  -1.51
iter:   2 15:08:17  -225.224541  -1.36  -1.82
iter:   3 15:11:08  -188.002287  -1.96  -1.56
iter:   4 15:13:59  -185.544719  -2.41  -2.15
iter:   5 15:16:48  -185.273165  -3.14  -2.37
iter:   6 15:19:32  -185.223552c -3.26  -2.47
iter:   7 15:22:19  -185.093411c -3.61  -2.49
iter:   8 15:25:10  -185.011655c -3.45  -2.63
iter:   9 15:28:00  -184.974891c -4.01  -2.80
iter:  10 15:30:51  -184.970572c -4.40  -2.98
iter:  11 15:33:40  -184.964864c -4.84  -3.04
iter:  12 15:36:31  -184.965951c -4.92  -3.12
iter:  13 15:39:24  -184.960743c -4.68  -3.15
iter:  14 15:42:19  -184.963364c -5.14  -3.22
iter:  15 15:45:14  -184.959790c -5.07  -3.28
iter:  16 15:48:09  -184.957816c -5.60  -3.38
iter:  17 15:51:03  -184.958131c -5.67  -3.49
iter:  18 15:53:58  -184.957589c -5.72  -3.52
iter:  19 15:56:53  -184.957124c -5.87  -3.64
iter:  20 15:59:46  -184.958122c -5.83  -3.63
iter:  21 16:02:41  -184.957023c -5.98  -3.71
iter:  22 16:05:35  -184.957105c -6.04  -3.82
iter:  23 16:08:30  -184.957025c -6.25  -3.94
iter:  24 16:11:25  -184.957127c -6.64  -4.04c
iter:  25 16:14:20  -184.956978c -6.85  -4.09c
iter:  26 16:17:15  -184.957220c -7.00  -4.14c
iter:  27 16:20:09  -184.957016c -7.06  -4.17c
iter:  28 16:23:00  -184.957142c -7.03  -4.20c
iter:  29 16:25:49  -184.957135c -7.35  -4.32c
iter:  30 16:28:37  -184.957234c -7.51c -4.38c

Converged after 30 iterations.

Dipole moment: (-25.628823, 5.760687, -0.016755) |e|*Ang

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

Kinetic:       -323.496323
Potential:      +53.066743
External:        +0.000000
XC:             +91.459612
Entropy (-ST):   -3.484085
Local:           -4.245224
--------------------------
Free energy:   -186.699276
Extrapolated:  -184.957234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44052    1.43383
  0   476     -0.42547    1.37083
  0   477     -0.40212    1.26609
  0   478     -0.38966    1.20727

  1   475     -0.38737    1.19629
  1   476     -0.37195    1.12116
  1   477     -0.35175    1.02080
  1   478     -0.32563    0.89064


Fermi level: -0.34759

No gap

Forces in eV/Ang:
  0 Pd   -0.04724   -0.05411    0.01626
  1 Au    0.03924    0.02469   -0.16375
  2 Pd    0.00121   -0.00906    0.02106
  3 Au   -0.02401    0.03382   -0.14149
  4 Pd   -0.04478   -0.03781   -0.15070
  5 Pd   -0.05356    0.14105   -0.16986
  6 Au   -0.00067   -0.09905   -0.31734
  7 Pd    0.02619    0.09162   -0.06715
  8 Pd   -0.03276   -0.03051    0.01976
  9 Pd    0.11493    0.00329    0.13664
 10 Pd    0.05441    0.11446    0.04250
 11 Pd    0.03984   -0.01817    0.18539
 12 Au   -0.03532   -0.04432    0.11957
 13 Au   -0.02408    0.05764    0.09472
 14 Au    0.00236   -0.03956    0.15179
 15 Pd   -0.06444   -0.01895   -0.04446
 16 Pd    0.01469    0.00676    0.00390
 17 Pd    0.03276   -0.02275   -0.09607
 18 Pd    0.05450    0.01685    0.01290
 19 Pd    0.01410   -0.05615   -0.03936
 20 Pd    0.00236   -0.03066   -0.03444
 21 Pd    0.05447    0.00024   -0.11553
 22 Pd   -0.03370   -0.01264   -0.05366
 23 Pd    0.00709    0.03268   -0.01187
 24 Pd   -0.04525   -0.05726   -0.00127
 25 Au    0.12781    0.01664    0.04639
 26 Pd    0.06839   -0.01220    0.06817
 27 Au   -0.13008   -0.13594    0.14192
 28 Pd   -0.06264    0.00137    0.04513
 29 Au   -0.00622    0.06183    0.18437
 30 Pd    0.00037    0.03777    0.03191
 31 Pd   -0.00266    0.04519    0.01729
 32 Pd    0.06267   -0.04461    0.01795
 33 Pd    0.06715    0.00512    0.03460
 34 Pd   -0.01105    0.07798   -0.04828
 35 Pd   -0.07639    0.03945    0.00861
 36 Pd    0.03184   -0.03200   -0.10264
 37 Pd    0.01230   -0.01559   -0.05024
 38 Pd    0.01747    0.05593   -0.09218
 39 Pd    0.00216    0.02240   -0.03774
 40 Pd   -0.04126    0.00833    0.07379
 41 Pd   -0.06324    0.03271    0.06622
 42 Pd    0.03099    0.01154   -0.00386
 43 Pd   -0.07441   -0.02864    0.04999
 44 Pd   -0.06798   -0.09338    0.06922
 45 Pd   -0.00490   -0.00108   -0.00943
 46 Pd    0.06440   -0.03418   -0.01896
 47 Pd    0.05366   -0.05459   -0.05978
 48 Pd   -0.02533   -0.01427    0.03959
 49 Pd    0.01475   -0.01110   -0.04410
 50 Pd   -0.03466    0.01359   -0.02823
 51 Pd   -0.05452   -0.02803   -0.11907
 52 Au    0.05594    0.01126    0.07512
 53 Pd   -0.00342   -0.01324   -0.05041
 54 Pd   -0.01658   -0.03816   -0.08260
 55 Au   -0.07089   -0.00619   -0.07230
 56 Pd   -0.10747   -0.00674    0.04322
 57 Pd    0.14861    0.02285    0.01955
 58 Au    0.09361    0.07954   -0.05829
 59 Au   -0.14113   -0.02144    0.00033
 60 Pd    0.04263    0.06344    0.09213
 61 Pd    0.00280    0.04163    0.02471
 62 Au    0.03629   -0.04020    0.21356
 63 Pd   -0.00128   -0.01016    0.03879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692048   -0.017416   10.012146    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087397    2.453515    9.911116    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540815   -0.031352   10.008371    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.993365    2.453279    9.913780    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.406119    3.278628   12.324715    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970129    0.811715   12.306841    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.540045    3.286550   12.333750    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109704    0.809083   12.315693    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535259    1.660840   14.643676    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972984    4.078506   14.638186    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380858    1.656169   14.607300    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797673    4.092703   14.596122    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234994    4.912499   17.015696    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.782184    2.441986   17.012350    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345957    4.930386   17.018398    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.925518    2.444236   16.937629    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541159    4.951705    9.988632    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969582    7.362223    9.987998    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394917    4.931285   10.009027    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794143    7.367452   10.006808    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205485    8.194894   12.282503    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779797    5.732414   12.307329    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.396257    8.179500   12.277607    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.988643    5.733516   12.305357    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392508    6.525280   14.607178    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.806734    9.014285   14.637650    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202750    6.529975   14.612510    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.646507    9.019737   14.625123    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363821    0.004341   16.967136    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646774    7.379943   17.041303    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532329    0.027117   16.973229    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779002    7.392382   16.966737    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388027   -0.016630   10.011228    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819537    2.458901   10.013757    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864338    0.021370    9.995415    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260186    2.459728   10.008004    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.682603    3.262025   12.329701    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291155    0.845604   12.299711    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206769    3.264131   12.312092    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787831    0.841110   12.320587    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212462    1.663890   14.594733    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643590    4.080348   14.629141    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705432    1.673371   14.625479    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.098139    4.079673   14.650103    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517248    4.894366   16.960283    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119966    2.460789   16.934424    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.726201    4.897632   16.941549    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.321614    2.451089   16.939812    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202540    4.905151   10.002707    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637728    7.382228    9.994081    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697588    4.925411    9.988916    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.109957    7.361655    9.984677    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.532002    8.199107   12.278438    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111546    5.730946   12.301754    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046392    8.199531   12.292727    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.627945    5.730992   12.308965    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053744    6.531623   14.629882    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454371    9.027483   14.623763    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.531956    6.522522   14.648303    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.963220    9.029736   14.632050    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723678    0.016934   16.979975    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966395    7.369647   16.976244    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865483   -0.013827   17.044691    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120988    7.361531   16.964307    ( 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 16:32:38  -186.851666  -2.35
iter:   2 16:35:26  -193.832324  -2.08  -2.18
iter:   3 16:38:14  -185.716215  -2.49  -1.90
iter:   4 16:41:01  -185.078618  -3.35  -2.47
iter:   5 16:43:47  -185.038311  -3.84  -2.89
iter:   6 16:46:32  -185.026297c -4.37  -2.98
iter:   7 16:49:24  -185.019671c -4.83  -3.11
iter:   8 16:52:18  -185.016222c -4.62  -3.22
iter:   9 16:55:13  -185.014053c -4.99  -3.37
iter:  10 16:58:08  -185.014379c -5.57  -3.51
iter:  11 17:01:02  -185.013618c -5.64  -3.54
iter:  12 17:03:58  -185.013203c -5.64  -3.67
iter:  13 17:06:54  -185.013145c -5.86  -3.81
iter:  14 17:09:49  -185.013551c -6.27  -3.90
iter:  15 17:12:45  -185.012833c -6.41  -3.93
iter:  16 17:15:39  -185.012751c -6.27  -3.92
iter:  17 17:18:34  -185.012565c -6.53  -4.20c
iter:  18 17:21:33  -185.012551c -6.86  -4.23c
iter:  19 17:24:27  -185.012543c -7.28  -4.42c
iter:  20 17:27:23  -185.012663c -7.12  -4.45c
iter:  21 17:30:16  -185.012534c -7.55c -4.51c

Converged after 21 iterations.

Dipole moment: (-25.017726, 6.036959, -0.023989) |e|*Ang

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

Kinetic:       -328.628087
Potential:      +57.249203
External:        +0.000000
XC:             +92.428297
Entropy (-ST):   -3.485265
Local:           -4.319315
--------------------------
Free energy:   -186.755166
Extrapolated:  -185.012534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44464    1.43165
  0   476     -0.43056    1.37268
  0   477     -0.40625    1.26362
  0   478     -0.39339    1.20280

  1   475     -0.39194    1.19584
  1   476     -0.37534    1.11492
  1   477     -0.35569    1.01718
  1   478     -0.32796    0.87911


Fermi level: -0.35226

No gap

Forces in eV/Ang:
  0 Pd   -0.01696   -0.00220   -0.02285
  1 Au    0.01714    0.00316   -0.11894
  2 Pd   -0.00736    0.03600   -0.02078
  3 Au   -0.01519    0.01994   -0.12834
  4 Pd   -0.06921    0.01082   -0.07822
  5 Pd   -0.02537    0.04956   -0.02588
  6 Au    0.01357   -0.00513   -0.11584
  7 Pd    0.01782    0.04714   -0.04714
  8 Pd    0.02668   -0.00571   -0.08834
  9 Pd   -0.01240    0.01460    0.00074
 10 Pd   -0.00204   -0.03070    0.03868
 11 Pd    0.03426    0.02075    0.14882
 12 Au   -0.01022    0.00446    0.07508
 13 Au    0.00735    0.00124    0.06487
 14 Au    0.01046   -0.00442    0.10664
 15 Pd    0.00021   -0.00461    0.01081
 16 Pd    0.01593   -0.02016   -0.01897
 17 Pd   -0.02629    0.00400   -0.07727
 18 Pd    0.00259   -0.02640   -0.03883
 19 Pd    0.03033   -0.02345   -0.08763
 20 Pd    0.01085    0.00355    0.05058
 21 Pd    0.04028   -0.01429    0.01860
 22 Pd   -0.01614    0.02613    0.07432
 23 Pd   -0.04814   -0.02465    0.01356
 24 Pd    0.01200    0.02416    0.04643
 25 Au   -0.07915   -0.01435   -0.01149
 26 Pd    0.02562   -0.01537    0.11169
 27 Au    0.04245   -0.02007    0.01742
 28 Pd    0.00029    0.01458    0.00833
 29 Au   -0.02835   -0.01356    0.12213
 30 Pd    0.00187   -0.00180    0.06047
 31 Pd    0.01506   -0.00404   -0.00593
 32 Pd    0.03751    0.00557   -0.02637
 33 Pd   -0.01475   -0.00090   -0.03948
 34 Pd   -0.00718   -0.00479   -0.03751
 35 Pd    0.01715    0.03125   -0.04488
 36 Pd    0.04837    0.01846   -0.09179
 37 Pd   -0.00440   -0.03657    0.02384
 38 Pd    0.01545    0.04465    0.03069
 39 Pd    0.00831   -0.02852    0.00602
 40 Pd   -0.00936   -0.02614    0.11099
 41 Pd   -0.07732    0.03740    0.02291
 42 Pd   -0.01809   -0.10158   -0.03256
 43 Pd    0.06533    0.03208   -0.10654
 44 Pd   -0.00546   -0.00918    0.03881
 45 Pd   -0.00536   -0.02259    0.05899
 46 Pd   -0.02736    0.02154    0.03642
 47 Pd   -0.03125   -0.04188   -0.02080
 48 Pd    0.00596    0.00808   -0.04405
 49 Pd   -0.00801   -0.02420   -0.07418
 50 Pd   -0.02158   -0.01841   -0.03515
 51 Pd    0.01721    0.00162   -0.07222
 52 Au    0.00326   -0.00546   -0.02607
 53 Pd    0.00854   -0.01279    0.01601
 54 Pd   -0.00583   -0.00815    0.04752
 55 Au    0.00246   -0.01204   -0.00168
 56 Pd   -0.03682    0.04277    0.03188
 57 Pd    0.01856    0.01199    0.05647
 58 Au   -0.00152   -0.00999   -0.00835
 59 Au    0.03825    0.02714    0.06056
 60 Pd    0.00072    0.01004    0.01907
 61 Pd   -0.00120    0.01661   -0.00562
 62 Au    0.00619    0.00981    0.11436
 63 Pd    0.00740   -0.00371   -0.00453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687002   -0.021535   10.011028    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087607    2.454450    9.880203    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540004   -0.030240   10.007310    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.994100    2.456724    9.882744    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398386    3.278853   12.309675    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966013    0.822695   12.296074    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.541821    3.283226   12.308507    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111834    0.817626   12.306901    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537054    1.661303   14.633897    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977152    4.078760   14.643853    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382989    1.658290   14.611205    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.803808    4.094436   14.618609    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234432    4.911194   17.036760    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.780800    2.442701   17.030804    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.344152    4.929956   17.045075    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.919705    2.441559   16.936045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543932    4.953163    9.985114    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968512    7.360867    9.973055    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399119    4.930180   10.005367    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798435    7.361802    9.994582    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206017    8.194593   12.284266    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785406    5.730402   12.304461    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.394855    8.181225   12.281248    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.985737    5.731474   12.305495    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393967    6.523423   14.610452    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.802258    9.013437   14.638293    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207397    6.525117   14.627467    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648543    9.013011   14.631812    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360115    0.006750   16.971640    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.644200    7.381291   17.073604    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531810    0.031111   16.984694    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779097    7.395648   16.968296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396386   -0.019296   10.009615    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.822552    2.459133   10.011314    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862944    0.025876    9.988228    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257152    2.465534   10.003287    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688076    3.261741   12.315199    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291834    0.842991   12.299175    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208601    3.270774   12.312173    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788139    0.840502   12.320356    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209448    1.663447   14.607960    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632150    4.084874   14.634141    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704552    1.664164   14.620224    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.101527    4.081142   14.639742    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.511651    4.887559   16.968962    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118971    2.458148   16.940118    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.727514    4.897395   16.944675    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.323492    2.442919   16.933748    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201093    4.904677    9.998704    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637658    7.379699    9.982116    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692984    4.924619    9.982111    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.109021    7.359733    9.969190    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533706    8.199632   12.273840    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111549    5.728475   12.300398    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044388    8.197903   12.293353    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.625030    5.728887   12.305227    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045056    6.534745   14.635273    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460603    9.031685   14.630851    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.534437    6.521018   14.646556    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.963439    9.034501   14.639816    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.727589    0.022377   16.988974    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967156    7.373117   16.979108    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.867725   -0.015483   17.077418    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121903    7.359567   16.966599    ( 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 17:34:26  -186.474823  -2.39
iter:   2 17:37:17  -189.994816  -2.25  -2.21
iter:   3 17:40:23  -185.978659  -2.58  -2.01
iter:   4 17:43:19  -185.089754  -3.59  -2.39
iter:   5 17:46:15  -185.068272  -4.12  -2.96
iter:   6 17:49:11  -185.058629c -4.36  -3.05
iter:   7 17:52:06  -185.052818c -4.70  -3.17
iter:   8 17:55:00  -185.050212c -4.87  -3.31
iter:   9 17:57:56  -185.049651c -5.44  -3.45
iter:  10 18:00:50  -185.051706c -5.54  -3.51
iter:  11 18:03:41  -185.048774c -5.40  -3.47
iter:  12 18:06:35  -185.048626c -5.92  -3.76
iter:  13 18:09:27  -185.048296c -6.07  -3.86
iter:  14 18:12:15  -185.047919c -6.10  -3.99
iter:  15 18:15:03  -185.047800c -6.44  -4.16c
iter:  16 18:17:52  -185.047985c -6.56  -4.22c
iter:  17 18:20:40  -185.047685c -7.00  -4.19c
iter:  18 18:23:28  -185.047752c -7.08  -4.30c
iter:  19 18:26:16  -185.047739c -7.36  -4.48c
iter:  20 18:29:03  -185.047763c -7.31  -4.56c
iter:  21 18:31:50  -185.047763c -7.68c -4.69c

Converged after 21 iterations.

Dipole moment: (-23.911635, 5.838594, -0.024673) |e|*Ang

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

Kinetic:       -336.032163
Potential:      +63.337115
External:        +0.000000
XC:             +93.708068
Entropy (-ST):   -3.477767
Local:           -4.321900
--------------------------
Free energy:   -186.786647
Extrapolated:  -185.047763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44798    1.42772
  0   476     -0.43470    1.37196
  0   477     -0.41017    1.26179
  0   478     -0.39717    1.20029

  1   475     -0.39553    1.19242
  1   476     -0.37881    1.11077
  1   477     -0.35862    1.01030
  1   478     -0.33160    0.87584


Fermi level: -0.35656

No gap

Forces in eV/Ang:
  0 Pd    0.00635    0.01446   -0.01990
  1 Au    0.00054   -0.00954   -0.07458
  2 Pd    0.00143    0.02504   -0.02997
  3 Au   -0.00411   -0.01447   -0.09201
  4 Pd    0.00400    0.01893    0.03507
  5 Pd    0.02921   -0.03281    0.01714
  6 Au    0.01109    0.03006   -0.01961
  7 Pd   -0.00356   -0.00845   -0.04018
  8 Pd    0.01654   -0.01157   -0.05715
  9 Pd   -0.02286    0.00696   -0.04432
 10 Pd   -0.01137   -0.03508   -0.00193
 11 Pd   -0.04383    0.00099    0.04006
 12 Au    0.00339    0.00803    0.06568
 13 Au    0.00237   -0.01701    0.04236
 14 Au   -0.00475    0.01003    0.03965
 15 Pd    0.03028    0.01344    0.01128
 16 Pd   -0.00125   -0.01328   -0.04485
 17 Pd   -0.01367    0.00871   -0.00902
 18 Pd   -0.02204   -0.01014   -0.03838
 19 Pd    0.00306    0.01683   -0.01928
 20 Pd    0.00639    0.00793    0.03548
 21 Pd   -0.01468   -0.00125    0.06949
 22 Pd    0.00356   -0.01009    0.01150
 23 Pd   -0.00946    0.00179   -0.00672
 24 Pd    0.01514    0.00779    0.05009
 25 Au   -0.00184   -0.00287   -0.00628
 26 Pd   -0.00366    0.02781    0.06668
 27 Au    0.01385    0.04377    0.00097
 28 Pd    0.02757   -0.00487    0.00415
 29 Au   -0.01055   -0.01135    0.05135
 30 Pd    0.00103   -0.03116   -0.00998
 31 Pd    0.01037   -0.02120    0.00539
 32 Pd   -0.00944    0.02031   -0.01915
 33 Pd   -0.03153   -0.00282   -0.03494
 34 Pd    0.00921   -0.02818   -0.01171
 35 Pd    0.03997   -0.00497   -0.03376
 36 Pd    0.01051    0.01421   -0.02612
 37 Pd   -0.03225    0.00462    0.01999
 38 Pd   -0.01950   -0.02910    0.06891
 39 Pd    0.01084   -0.00474    0.03015
 40 Pd   -0.00557   -0.02458    0.05061
 41 Pd    0.03552   -0.01456   -0.00755
 42 Pd    0.00020    0.01539   -0.03115
 43 Pd    0.02038   -0.00872   -0.06455
 44 Pd    0.02396    0.02844   -0.01716
 45 Pd   -0.00684   -0.00377   -0.01868
 46 Pd   -0.04665    0.01283    0.00050
 47 Pd   -0.04528    0.00497   -0.00026
 48 Pd    0.01446    0.00948   -0.05215
 49 Pd   -0.00393   -0.00460   -0.01950
 50 Pd    0.01093   -0.00827   -0.02948
 51 Pd    0.02337    0.00208   -0.00194
 52 Au   -0.01819   -0.02001   -0.03775
 53 Pd   -0.00790    0.02716   -0.00693
 54 Pd    0.00689    0.00429    0.02878
 55 Au    0.04142    0.02101    0.02141
 56 Pd    0.02512    0.01791    0.03030
 57 Pd   -0.00158   -0.01255    0.04721
 58 Au   -0.02838    0.00727    0.02342
 59 Au   -0.00602   -0.01024    0.06435
 60 Pd   -0.01445   -0.02817   -0.00173
 61 Pd   -0.00235   -0.01015   -0.01370
 62 Au   -0.01435    0.00800    0.03861
 63 Pd   -0.00234    0.00943   -0.02040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685403   -0.022156   10.008768    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087852    2.453872    9.857685    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540047   -0.027564   10.003768    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.993963    2.456284    9.858452    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396735    3.280615   12.307631    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967959    0.823878   12.291893    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.543684    3.284455   12.293483    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112193    0.820300   12.298085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538841    1.659722   14.624742    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977934    4.079435   14.642435    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383254    1.657052   14.612227    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800409    4.094519   14.632368    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234413    4.910932   17.054323    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.779965    2.441557   17.044085    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.342481    4.930650   17.061308    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.920198    2.441996   16.935912    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544770    4.952706    9.978247    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967412    7.360984    9.966011    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.398779    4.929309    9.999947    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800112    7.361359    9.988463    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206830    8.194976   12.287850    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785634    5.729737   12.310187    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.394668    8.179786   12.281613    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984610    5.731925   12.304144    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395643    6.522173   14.617191    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.803950    9.013304   14.638710    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209233    6.526855   14.640755    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648305    9.014421   14.636402    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361208    0.006803   16.974579    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.642358    7.381626   17.093892    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531670    0.029370   16.987273    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780053    7.395053   16.970092    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398706   -0.018585   10.007354    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.821087    2.458962   10.007202    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863575    0.025391    9.983855    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.259521    2.467157    9.998108    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691011    3.262533   12.306410    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288199    0.843211   12.300214    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206683    3.269474   12.319127    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789501    0.840693   12.323517    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207063    1.660852   14.618473    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632949    4.084415   14.635665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705108    1.665009   14.614643    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102898    4.079385   14.630270    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.511515    4.887222   16.970470    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117711    2.457081   16.938466    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723617    4.897915   16.944877    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.319979    2.440326   16.930760    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201835    4.905294    9.991839    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637533    7.378476    9.975655    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692480    4.923872    9.975794    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.110446    7.358721    9.962377    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.532767    8.197546   12.268607    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110237    5.731101   12.297758    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044330    8.197434   12.294970    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.628115    5.730946   12.305419    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044003    6.537224   14.641368    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464719    9.031894   14.638919    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.533159    6.522679   14.648268    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.959753    9.034237   14.650054    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.728000    0.021706   16.993496    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967257    7.373453   16.979077    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.867175   -0.015990   17.096842    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121783    7.359891   16.965602    ( 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 18:35:48  -185.588609  -2.80
iter:   2 18:38:31  -186.409617  -2.80  -2.44
iter:   3 18:41:14  -185.584462  -3.06  -2.30
iter:   4 18:43:57  -185.083548  -3.87  -2.46
iter:   5 18:46:27  -185.072590  -4.62  -3.11
iter:   6 18:48:57  -185.067346c -4.79  -3.26
iter:   7 18:51:32  -185.064964c -4.95  -3.37
iter:   8 18:54:09  -185.064031c -5.39  -3.53
iter:   9 18:56:47  -185.063700c -5.99  -3.64
iter:  10 18:59:25  -185.063605c -5.71  -3.73
iter:  11 19:02:06  -185.063488c -6.06  -3.91
iter:  12 19:04:38  -185.063782c -6.51  -4.03c
iter:  13 19:07:12  -185.063211c -6.59  -4.00c
iter:  14 19:09:52  -185.063178c -6.56  -4.11c
iter:  15 19:12:32  -185.063057c -6.79  -4.31c
iter:  16 19:15:12  -185.063009c -7.21  -4.45c
iter:  17 19:17:53  -185.062975c -7.34  -4.54c
iter:  18 19:20:33  -185.063014c -7.40c -4.62c

Converged after 18 iterations.

Dipole moment: (-23.944161, 5.954940, -0.023009) |e|*Ang

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

Kinetic:       -341.290182
Potential:      +67.719336
External:        +0.000000
XC:             +94.575500
Entropy (-ST):   -3.472179
Local:           -4.331579
--------------------------
Free energy:   -186.799104
Extrapolated:  -185.063014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45106    1.42594
  0   476     -0.43826    1.37214
  0   477     -0.41357    1.26126
  0   478     -0.40047    1.19924

  1   475     -0.39916    1.19294
  1   476     -0.38209    1.10961
  1   477     -0.36162    1.00772
  1   478     -0.33488    0.87465


Fermi level: -0.36008

No gap

Forces in eV/Ang:
  0 Pd    0.01139    0.01447   -0.01722
  1 Au   -0.00078   -0.00898   -0.03831
  2 Pd    0.00760    0.00311   -0.02507
  3 Au    0.00350   -0.01871   -0.03736
  4 Pd    0.01229    0.00286    0.02808
  5 Pd    0.03191   -0.02809    0.00519
  6 Au    0.00979    0.01477    0.00304
  7 Pd   -0.01108   -0.01988   -0.02563
  8 Pd    0.00877    0.01395   -0.03420
  9 Pd   -0.03613    0.00571   -0.03894
 10 Pd   -0.00599   -0.02213   -0.00000
 11 Pd   -0.02047   -0.00242    0.01637
 12 Au    0.00113   -0.00018    0.02866
 13 Au   -0.00480   -0.01022    0.01868
 14 Au   -0.00544    0.00343    0.00233
 15 Pd    0.01603    0.00669   -0.00346
 16 Pd   -0.00626   -0.00595   -0.04970
 17 Pd    0.00255    0.00488    0.00586
 18 Pd   -0.01522   -0.00042   -0.01207
 19 Pd   -0.00445    0.02141    0.02090
 20 Pd    0.00423    0.00222    0.00177
 21 Pd   -0.00070   -0.00072    0.04362
 22 Pd   -0.00071   -0.00082    0.01226
 23 Pd    0.00268    0.01104   -0.00736
 24 Pd   -0.00189    0.01158    0.02830
 25 Au   -0.03942    0.01395   -0.01719
 26 Pd    0.00806   -0.00247    0.02751
 27 Au    0.03669    0.02743   -0.00514
 28 Pd    0.01800   -0.01031    0.01004
 29 Au    0.00717   -0.00338    0.01139
 30 Pd    0.00172   -0.01315   -0.01707
 31 Pd    0.00105   -0.01704    0.02350
 32 Pd   -0.01779    0.01181   -0.00927
 33 Pd   -0.01554   -0.00064   -0.00531
 34 Pd    0.00704   -0.01717   -0.00148
 35 Pd    0.01708   -0.01655   -0.00916
 36 Pd   -0.00551    0.00760   -0.02069
 37 Pd   -0.01950   -0.00316    0.02157
 38 Pd   -0.01029   -0.01126    0.03455
 39 Pd    0.00400   -0.01076    0.01892
 40 Pd   -0.00482   -0.01276    0.02320
 41 Pd    0.02051   -0.00225   -0.01443
 42 Pd   -0.00162    0.00018   -0.02142
 43 Pd    0.02288    0.00397   -0.03055
 44 Pd    0.00801    0.02299   -0.03588
 45 Pd   -0.00109    0.00533   -0.04503
 46 Pd   -0.01819   -0.00033   -0.01011
 47 Pd   -0.02409    0.01274    0.01488
 48 Pd    0.00841    0.00295   -0.00183
 49 Pd   -0.00035    0.01149    0.01192
 50 Pd    0.01861    0.00035   -0.02088
 51 Pd    0.00613    0.00569    0.00828
 52 Au   -0.00664    0.00192    0.00046
 53 Pd    0.00166    0.01745   -0.00793
 54 Pd    0.01024    0.02120    0.01943
 55 Au    0.00265    0.00506    0.02469
 56 Pd    0.02064    0.00903    0.01372
 57 Pd   -0.02596   -0.00923    0.01216
 58 Au   -0.02038   -0.01607   -0.00253
 59 Au    0.02402    0.00140    0.00609
 60 Pd   -0.01294   -0.02295   -0.01496
 61 Pd   -0.00536   -0.01735    0.01228
 62 Au   -0.01148    0.00178    0.01294
 63 Pd   -0.00890    0.00484    0.00598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685739   -0.021069   10.005559    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.088367    2.452697    9.840877    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541188   -0.026263    9.999024    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.994151    2.453932    9.841505    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397030    3.281130   12.308435    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972501    0.822438   12.288542    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.545861    3.285610   12.283589    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111090    0.819807   12.290002    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540428    1.660956   14.616304    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974389    4.080595   14.638141    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383249    1.654874   14.613353    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797077    4.094044   14.642969    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234068    4.910172   17.066970    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.778588    2.440439   17.053380    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.341078    4.930840   17.070253    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.921661    2.442768   16.934687    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544431    4.951788    9.968346    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967806    7.361403    9.962575    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397281    4.929107    9.996334    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800397    7.363435    9.988488    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207804    8.195018   12.288946    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786646    5.729305   12.317003    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393964    8.179150   12.283151    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984557    5.734060   12.302458    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395368    6.522720   14.623844    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.799867    9.015554   14.636855    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212213    6.526615   14.650935    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.652240    9.016891   14.639312    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363287    0.005399   16.977871    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.642626    7.382088   17.106231    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531870    0.027505   16.986538    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780504    7.393019   16.974545    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398013   -0.017274   10.005351    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819273    2.458889   10.005383    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864626    0.023870    9.981205    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.261734    2.465991    9.994899    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691849    3.263527   12.298285    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284262    0.842419   12.303168    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204844    3.268463   12.325416    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790598    0.839347   12.326899    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204864    1.658139   14.627107    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634842    4.084625   14.635100    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705386    1.664891   14.609259    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106074    4.079161   14.622640    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.511511    4.889039   16.966863    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117025    2.457385   16.931294    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720493    4.897589   16.943342    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.315957    2.440274   16.930968    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202953    4.905736    9.989663    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637624    7.379541    9.974167    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.694448    4.923809    9.969856    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.111083    7.358803    9.959055    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.532288    8.197345   12.267765    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110039    5.734285   12.294991    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045549    8.199923   12.297433    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.628416    5.732173   12.308099    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044921    6.539502   14.646271    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464371    9.031073   14.644007    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.531010    6.521732   14.647552    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.960421    9.034343   14.654686    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726914    0.019113   16.994335    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966544    7.371656   16.981400    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865849   -0.016483   17.109544    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120424    7.360498   16.966820    ( 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 19:24:30  -185.403176  -3.04
iter:   2 19:27:11  -187.600279  -2.80  -2.56
iter:   3 19:29:46  -185.158146  -3.16  -2.15
iter:   4 19:32:21  -185.080550  -4.04  -2.88
iter:   5 19:34:59  -185.076842c -4.64  -3.27
iter:   6 19:37:37  -185.072996c -5.10  -3.36
iter:   7 19:40:16  -185.071798c -5.17  -3.51
iter:   8 19:42:49  -185.071253c -5.64  -3.67
iter:   9 19:45:07  -185.071681c -6.10  -3.74
iter:  10 19:47:26  -185.070816c -6.20  -3.77
iter:  11 19:49:44  -185.071020c -5.89  -3.84
iter:  12 19:52:04  -185.070740c -6.53  -4.10c
iter:  13 19:54:27  -185.070875c -6.83  -4.16c
iter:  14 19:56:51  -185.070741c -6.87  -4.19c
iter:  15 19:59:14  -185.070820c -6.85  -4.27c
iter:  16 20:01:38  -185.070510c -7.12  -4.27c
iter:  17 20:04:03  -185.070560c -7.32  -4.48c
iter:  18 20:06:28  -185.070511c -7.59c -4.62c

Converged after 18 iterations.

Dipole moment: (-23.901114, 6.194405, -0.022942) |e|*Ang

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

Kinetic:       -344.779989
Potential:      +70.667419
External:        +0.000000
XC:             +95.124370
Entropy (-ST):   -3.468201
Local:           -4.348210
--------------------------
Free energy:   -186.804611
Extrapolated:  -185.070511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45277    1.42563
  0   476     -0.44013    1.37254
  0   477     -0.41554    1.26215
  0   478     -0.40267    1.20127

  1   475     -0.40123    1.19434
  1   476     -0.38381    1.10933
  1   477     -0.36274    1.00440
  1   478     -0.33666    0.87464


Fermi level: -0.36186

No gap

Forces in eV/Ang:
  0 Pd    0.00641    0.00905   -0.00815
  1 Au    0.00212   -0.00431   -0.00240
  2 Pd    0.00454   -0.00473   -0.01692
  3 Au    0.00577   -0.00394    0.00741
  4 Pd    0.01105    0.00130    0.00728
  5 Pd    0.00447   -0.00539   -0.00597
  6 Au    0.00020   -0.00239   -0.01595
  7 Pd   -0.00146   -0.00386   -0.02331
  8 Pd    0.00166    0.00024   -0.02385
  9 Pd   -0.00739    0.00068   -0.02159
 10 Pd   -0.00177    0.00854    0.01022
 11 Pd   -0.00545   -0.00000    0.01079
 12 Au    0.00316   -0.00218   -0.00155
 13 Au   -0.00820   -0.00205    0.00323
 14 Au   -0.00762   -0.00948   -0.01943
 15 Pd   -0.00423    0.00165   -0.01133
 16 Pd    0.00005   -0.00464   -0.03312
 17 Pd    0.00755    0.00360    0.01574
 18 Pd    0.00057    0.00021    0.01311
 19 Pd   -0.00418    0.00597    0.03427
 20 Pd    0.00120    0.00581    0.01037
 21 Pd   -0.00584   -0.00176    0.02419
 22 Pd   -0.00073   -0.00133   -0.00084
 23 Pd    0.01133    0.00561   -0.01565
 24 Pd   -0.00171   -0.00020    0.01397
 25 Au    0.02124   -0.00154   -0.00747
 26 Pd   -0.00118    0.00781    0.01868
 27 Au   -0.02222    0.00241   -0.00636
 28 Pd    0.00258   -0.00231    0.02154
 29 Au    0.00261   -0.00530   -0.01341
 30 Pd   -0.00532    0.00378   -0.02734
 31 Pd    0.00360   -0.00268    0.01660
 32 Pd   -0.00538    0.00480   -0.00671
 33 Pd    0.00082    0.00483    0.01829
 34 Pd    0.00228   -0.00541    0.00911
 35 Pd   -0.00294   -0.01210    0.00976
 36 Pd   -0.00206   -0.00170   -0.01896
 37 Pd   -0.00444    0.00588    0.00366
 38 Pd   -0.00379   -0.00607    0.00938
 39 Pd    0.00712    0.00243    0.00184
 40 Pd    0.00049   -0.00030    0.01527
 41 Pd    0.00718   -0.00833    0.00023
 42 Pd   -0.00805    0.01855   -0.01252
 43 Pd   -0.00496    0.00000   -0.02393
 44 Pd   -0.00300    0.00353   -0.02533
 45 Pd    0.00064    0.00045   -0.04499
 46 Pd   -0.00099   -0.01085   -0.01208
 47 Pd    0.00025    0.00554    0.01260
 48 Pd    0.00087    0.00016    0.02809
 49 Pd    0.00065    0.00311    0.02522
 50 Pd    0.00440    0.00465   -0.00420
 51 Pd   -0.00005    0.00984    0.01548
 52 Au    0.00360    0.00609    0.00826
 53 Pd   -0.00038    0.00153   -0.02063
 54 Pd    0.00509    0.00377    0.00378
 55 Au    0.00239    0.00022    0.00544
 56 Pd    0.00624   -0.00253    0.00339
 57 Pd    0.00555   -0.00852    0.01128
 58 Au   -0.00146    0.00857   -0.00631
 59 Au   -0.01191   -0.00392   -0.00052
 60 Pd   -0.00694   -0.00252   -0.00897
 61 Pd   -0.01357   -0.01005    0.01510
 62 Au    0.00426   -0.00458   -0.01071
 63 Pd   -0.00206   -0.00407    0.01744

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.332    53.331   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    263.327   263.327   1.1% |
Hamiltonian:                                31.072     0.141   0.0% |
 Atomic:                                     4.079     1.425   0.0% |
  XC Correction:                             2.654     2.654   0.0% |
 Calculate atomic Hamiltonians:             19.600    19.600   0.1% |
 Communicate:                                0.157     0.157   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 7.024     7.024   0.0% |
LCAO initialization:                       255.185     0.495   0.0% |
 LCAO eigensolver:                          12.360     0.003   0.0% |
  Calculate projections:                     0.171     0.171   0.0% |
  DenseAtomicCorrection:                     0.129     0.129   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.171     1.171   0.0% |
  Potential matrix:                         10.782    10.782   0.0% |
  Sum over cells:                            0.088     0.088   0.0% |
 LCAO to grid:                             239.495   239.495   1.0% |
 Set positions (LCAO WFS):                   2.835     0.655   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.610     1.610   0.0% |
  ST tci:                                    0.456     0.456   0.0% |
  mktci:                                     0.109     0.109   0.0% |
PWDescriptor:                                0.757     0.757   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               23900.611  1157.494   4.7% |-|
 Davidson:                               20482.577  4385.052  17.8% |------|
  Apply H:                                1570.125  1543.156   6.3% |--|
   HMM T:                                   26.969    26.969   0.1% |
  Subspace diag:                          3232.980     0.047   0.0% |
   calc_h_matrix:                         2180.984   645.096   2.6% ||
    Apply H:                              1535.888  1507.866   6.1% |-|
     HMM T:                                 28.022    28.022   0.1% |
   diagonalize:                             74.978    74.978   0.3% |
   rotate_psi:                             976.971   976.971   4.0% |-|
  calc. matrices:                         7078.765  3989.074  16.2% |-----|
   Apply H:                               3089.690  3035.732  12.3% |----|
    HMM T:                                  53.959    53.959   0.2% |
  diagonalize:                            2158.776  2158.776   8.8% |---|
  rotate_psi:                             2056.879  2056.879   8.4% |--|
 Density:                                 1436.376     0.010   0.0% |
  Atomic density matrices:                   3.721     3.721   0.0% |
  Mix:                                     555.890   555.890   2.3% ||
  Multipole moments:                         0.197     0.197   0.0% |
  Pseudo density:                          876.557   876.549   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              744.660     3.139   0.0% |
  Atomic:                                  117.663    57.038   0.2% |
   XC Correction:                           60.625    60.625   0.2% |
  Calculate atomic Hamiltonians:           452.988   452.988   1.8% ||
  Communicate:                               3.465     3.465   0.0% |
  Poisson:                                   1.459     1.459   0.0% |
  XC 3D grid:                              165.946   165.946   0.7% |
 Orthonormalize:                            79.503     0.003   0.0% |
  calc_s_matrix:                            14.046    14.046   0.1% |
  inverse-cholesky:                          0.936     0.936   0.0% |
  projections:                              43.569    43.569   0.2% |
  rotate_psi_s:                             20.949    20.949   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     102.513   102.513   0.4% |
-------------------------------------------------------------------
Total:                                             24606.871 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 20:07:08 2023
