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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 13:21:44 2023
Arch:   x86_64
Pid:    9268
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.12 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     Pd               
                 Pd     Pd    PAu    AAu    Pd     Pd       
                                                            
            Pd     Pd    APd    APd    Pd     Pd            
       Au     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    AAu    PPd    Au               
           Pd    PPd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    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 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 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    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 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 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 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 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 13:29:49  -240.442463
iter:   2 13:32:50  -222.994896  -1.29  -1.20
iter:   3 13:35:49  -214.619186  -1.42  -1.27
iter:   4 13:38:44  -242.954582  -0.80  -1.32
iter:   5 13:41:34  -203.648776  -0.93  -1.34
iter:   6 13:44:11  -192.214900  -1.88  -1.75
iter:   7 13:46:49  -188.499811  -2.05  -1.81
iter:   8 13:49:24  -188.158173  -2.36  -1.85
iter:   9 13:52:05  -186.370735  -2.04  -1.94
iter:  10 13:54:44  -186.129547  -2.72  -2.08
iter:  11 13:57:23  -185.800949  -3.15  -2.15
iter:  12 14:00:00  -185.556893  -3.02  -2.21
iter:  13 14:02:37  -185.467117c -3.02  -2.33
iter:  14 14:05:16  -185.383293c -3.44  -2.44
iter:  15 14:07:56  -185.347800c -3.86  -2.53
iter:  16 14:10:33  -185.369935c -3.71  -2.63
iter:  17 14:13:16  -185.408228c -3.83  -2.64
iter:  18 14:15:59  -185.313885c -4.05  -2.66
iter:  19 14:18:41  -185.306048c -4.50  -2.89
iter:  20 14:21:20  -185.300665c -4.87  -2.98
iter:  21 14:24:02  -185.299229c -4.78  -3.07
iter:  22 14:26:44  -185.295645c -4.85  -3.15
iter:  23 14:29:27  -185.298677c -5.05  -3.28
iter:  24 14:32:08  -185.293482c -5.40  -3.27
iter:  25 14:34:53  -185.293301c -5.46  -3.44
iter:  26 14:37:35  -185.292293c -5.52  -3.50
iter:  27 14:40:18  -185.292218c -5.64  -3.59
iter:  28 14:43:00  -185.291838c -6.19  -3.64
iter:  29 14:45:47  -185.292096c -6.63  -3.70
iter:  30 14:48:30  -185.292073c -6.03  -3.70
iter:  31 14:51:13  -185.291878c -6.12  -3.69
iter:  32 14:54:00  -185.291801c -6.41  -3.86
iter:  33 14:56:46  -185.291800c -6.77  -3.91
iter:  34 14:59:29  -185.291794c -6.97  -3.98
iter:  35 15:02:15  -185.291938c -6.84  -4.02c
iter:  36 15:04:59  -185.291755c -6.77  -4.09c
iter:  37 15:07:42  -185.291853c -7.09  -4.16c
iter:  38 15:10:27  -185.291775c -7.31  -4.27c
iter:  39 15:13:15  -185.291769c -7.61c -4.34c

Converged after 39 iterations.

Dipole moment: (-31.067441, 1.307556, 0.015805) |e|*Ang

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

Kinetic:       -312.299847
Potential:      +42.506454
External:        +0.000000
XC:             +90.479076
Entropy (-ST):   -3.479883
Local:           -4.237511
--------------------------
Free energy:   -187.031710
Extrapolated:  -185.291769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42624    1.38759
  0   476     -0.42025    1.36184
  0   477     -0.40591    1.29800
  0   478     -0.37837    1.16800

  1   475     -0.36565    1.10562
  1   476     -0.35268    1.04111
  1   477     -0.32987    0.92723
  1   478     -0.31920    0.87443


Fermi level: -0.34445

No gap

Forces in eV/Ang:
  0 Au    0.10454    0.18122   -0.41135
  1 Pd    0.05981    0.12892    0.10159
  2 Pd    0.07314    0.12120    0.09094
  3 Pd   -0.28906   -0.16974   -0.04460
  4 Au   -0.28172   -0.17815    0.23445
  5 Pd   -0.10356   -0.12633    0.10283
  6 Pd   -0.21820   -0.04312    0.05753
  7 Pd    0.11564    0.16946    0.07532
  8 Pd    0.07355    0.12425   -0.02650
  9 Pd   -0.36976   -0.32475   -0.03001
 10 Pd   -0.12786   -0.26027    0.06204
 11 Au    0.23110   -0.33138   -0.26749
 12 Au    0.34037    0.06946    0.65405
 13 Pd   -0.06642   -0.20574    0.08756
 14 Au   -0.30166   -0.07960    0.83422
 15 Pd   -0.08754   -0.12130   -0.08598
 16 Pd   -0.16199   -0.21509    0.03679
 17 Au   -0.00699   -0.00941   -0.47614
 18 Au    0.00968    0.14474   -0.62516
 19 Pd    0.13807    0.01372    0.01405
 20 Pd    0.01855    0.01304    0.05360
 21 Pd    0.27338    0.23706   -0.03106
 22 Pd    0.05633    0.02281    0.05809
 23 Pd   -0.18520   -0.01562    0.07026
 24 Au   -0.03636    0.21464   -0.22241
 25 Au    0.12571    0.19580    0.02006
 26 Pd    0.36182    0.14097   -0.21411
 27 Pd    0.17882    0.01148   -0.04357
 28 Pd   -0.13873   -0.01933   -0.10539
 29 Pd    0.08996    0.09880   -0.08672
 30 Pd    0.08384    0.03309   -0.01467
 31 Pd    0.08176    0.20383    0.22500
 32 Pd   -0.06494    0.09361    0.03875
 33 Au    0.22783   -0.23929   -0.61301
 34 Pd   -0.06457    0.12946    0.01759
 35 Pd    0.07555    0.12328    0.08157
 36 Pd    0.00678    0.02373    0.07759
 37 Pd   -0.10260    0.09928    0.25185
 38 Pd    0.40582    0.00794    0.06940
 39 Pd    0.09892   -0.25021    0.24920
 40 Pd    0.09187   -0.07460   -0.20710
 41 Pd    0.29262   -0.04717   -0.19021
 42 Pd   -0.06154    0.17257   -0.08044
 43 Pd   -0.07588   -0.14761   -0.05466
 44 Pd   -0.16093   -0.09258    0.05651
 45 Pd   -0.00025    0.03983   -0.11777
 46 Pd    0.09799   -0.00997   -0.08031
 47 Pd    0.15340   -0.00965   -0.06059
 48 Pd    0.16366    0.00382    0.04041
 49 Au   -0.18756   -0.00186   -0.41569
 50 Pd   -0.00647   -0.25480    0.07866
 51 Au    0.00375   -0.00733   -0.44889
 52 Pd   -0.04264    0.21806    0.22999
 53 Pd   -0.07820   -0.21785    0.12345
 54 Pd   -0.03143    0.14551    0.35193
 55 Pd   -0.01919   -0.13566    0.23007
 56 Pd   -0.13249    0.01639   -0.08400
 57 Pd   -0.19886    0.08415   -0.16651
 58 Au   -0.24942   -0.01249   -0.03273
 59 Pd   -0.08158    0.22845   -0.19213
 60 Pd    0.04593    0.05825    0.03444
 61 Pd   -0.01223    0.08550    0.21165
 62 Au    0.00702    0.02098    0.42846
 63 Pd   -0.15295   -0.07464    0.01845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.712726    0.018122    9.958865    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127017    2.470264   10.010159    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547114    0.012120   10.009094    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.929659    2.440398    9.995540    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.349157    3.258681   12.340278    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948209    0.806491   12.327115    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517981    3.272184   12.322585    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132600    0.836070   12.324365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547156    1.650673   14.631015    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921589    4.063145   14.630664    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364543    1.612221   14.639869    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.819203    4.062482   14.606916    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.248895    4.921690   17.015903    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789452    2.436798   16.959253    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.347163    4.906784   17.033920    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949811    2.445242   16.941899    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523601    4.893235   10.003679    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957866    7.371176    9.952386    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378297    4.929218    9.937484    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809901    7.373488   10.001405    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216713    8.192544   12.322192    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.823432    5.757574   12.313726    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382963    8.193521   12.322642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940045    5.732306   12.323859    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.373694    6.574456   14.611424    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.808665    9.029944   14.635671    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.251040    6.567089   14.612255    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651505    9.011512   14.629309    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363457   -0.001933   16.939959    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642619    7.381996   16.941826    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548185    0.003309   16.949030    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804269    7.392500   16.972998    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370836    0.009361   10.003875    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.818877    2.433443    9.938699    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858286    0.012946   10.001759    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291063    2.469700   10.008157    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702950    3.278869   12.324591    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273247    0.829052   12.342017    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.255440    3.277290   12.323773    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805986    0.794103   12.341752    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224045    1.630788   14.612956    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.662885    4.090903   14.614644    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696118    1.655505   14.625621    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113448    4.080859   14.628200    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523707    4.905486   16.956149    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121011    2.461355   16.938721    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712071    4.913747   16.942467    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298848    2.456407   16.944439    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231224    4.915126   10.004041    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.614867    7.371930    9.958431    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701625    4.889264   10.007866    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121411    7.371383    9.955111    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535537    8.213047   12.339832    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113216    5.712083   12.329178    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049244    8.205792   12.352025    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631704    5.720302   12.339839    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039138    6.554631   14.625265    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451266    9.018780   14.617015    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.514859    6.551743   14.630392    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950406    9.033210   14.614452    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706865    0.005825   16.953941    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957342    7.380666   16.971662    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865445    0.002098   16.993343    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105741    7.364652   16.952342    ( 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 15:17:13  -196.436469  -1.42
iter:   2 15:19:53  -194.137433  -1.58  -1.82
iter:   3 15:22:39  -194.530274  -1.95  -1.90
iter:   4 15:25:24  -186.558258  -2.50  -1.85
iter:   5 15:28:07  -185.951163  -3.09  -2.33
iter:   6 15:30:50  -185.764799  -3.25  -2.51
iter:   7 15:33:37  -185.704444c -3.45  -2.66
iter:   8 15:36:19  -185.672832c -3.67  -2.77
iter:   9 15:39:01  -185.669658c -4.07  -2.94
iter:  10 15:41:44  -185.674471c -4.62  -3.01
iter:  11 15:44:29  -185.661263c -4.86  -3.01
iter:  12 15:47:10  -185.656778c -4.86  -3.11
iter:  13 15:49:54  -185.656100c -4.86  -3.21
iter:  14 15:52:37  -185.654825c -5.14  -3.31
iter:  15 15:55:19  -185.654562c -5.48  -3.36
iter:  16 15:58:01  -185.659270c -5.42  -3.41
iter:  17 16:00:45  -185.654738c -5.51  -3.31
iter:  18 16:03:27  -185.653694c -5.71  -3.47
iter:  19 16:06:10  -185.653590c -5.70  -3.59
iter:  20 16:08:53  -185.653239c -5.98  -3.68
iter:  21 16:11:38  -185.653061c -6.03  -3.74
iter:  22 16:14:19  -185.654156c -5.99  -3.79
iter:  23 16:16:53  -185.653038c -6.19  -3.68
iter:  24 16:19:34  -185.652961c -6.48  -3.86
iter:  25 16:22:20  -185.653025c -6.58  -3.93
iter:  26 16:25:03  -185.652979c -6.69  -3.98
iter:  27 16:27:50  -185.652981c -6.66  -4.03c
iter:  28 16:30:33  -185.653330c -6.80  -4.10c
iter:  29 16:33:21  -185.653050c -6.99  -4.01c
iter:  30 16:36:04  -185.653072c -7.46c -4.15c

Converged after 30 iterations.

Dipole moment: (-31.780678, -1.336927, 0.017939) |e|*Ang

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

Kinetic:       -333.199819
Potential:      +60.399617
External:        +0.000000
XC:             +93.035367
Entropy (-ST):   -3.479939
Local:           -4.148268
--------------------------
Free energy:   -187.393042
Extrapolated:  -185.653072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43420    1.39020
  0   476     -0.42764    1.36203
  0   477     -0.41116    1.28840
  0   478     -0.38306    1.15510

  1   475     -0.37331    1.10716
  1   476     -0.36348    1.05839
  1   477     -0.34183    0.95021
  1   478     -0.32729    0.87810


Fermi level: -0.35179

No gap

Forces in eV/Ang:
  0 Au    0.02442    0.08298   -0.13170
  1 Pd   -0.00110    0.04828    0.05225
  2 Pd    0.01213    0.05750    0.07612
  3 Pd   -0.05748   -0.02879    0.02845
  4 Au    0.03026   -0.04305   -0.28273
  5 Pd   -0.05504   -0.06340    0.05257
  6 Pd   -0.12544   -0.04349    0.00338
  7 Pd   -0.03831    0.05751   -0.01288
  8 Pd   -0.00894   -0.02021    0.00053
  9 Pd   -0.04615   -0.00496    0.15054
 10 Pd   -0.03467   -0.11310    0.06725
 11 Au    0.02098    0.09519    0.25675
 12 Au   -0.00423    0.01476    0.19542
 13 Pd   -0.01823   -0.02613   -0.01771
 14 Au    0.00778   -0.00873    0.21544
 15 Pd   -0.06149   -0.07763   -0.01348
 16 Pd   -0.05875   -0.08687    0.04535
 17 Au   -0.02333    0.05341   -0.17359
 18 Au    0.03753   -0.10909   -0.20188
 19 Pd    0.02231    0.06981    0.00423
 20 Pd    0.07467    0.04633   -0.04788
 21 Pd    0.02302   -0.03010   -0.09705
 22 Pd   -0.01841    0.13360   -0.19808
 23 Pd   -0.04649   -0.00482   -0.13193
 24 Au    0.03345   -0.16892    0.20079
 25 Au    0.07080    0.12026    0.06241
 26 Pd    0.05887   -0.03030    0.08967
 27 Pd    0.00220    0.03576    0.02373
 28 Pd   -0.04377   -0.04329   -0.02674
 29 Pd    0.04881    0.07134   -0.04964
 30 Pd    0.05670    0.03517   -0.01330
 31 Pd    0.03967    0.02391    0.04357
 32 Pd   -0.04002    0.00520    0.10378
 33 Au   -0.02474    0.03364   -0.15699
 34 Pd    0.04091    0.00655    0.07008
 35 Pd    0.08599    0.03339    0.06114
 36 Pd    0.04995   -0.04484   -0.00738
 37 Pd    0.10528    0.02352   -0.05903
 38 Pd    0.03467   -0.05363   -0.15206
 39 Pd   -0.01436    0.07623   -0.01020
 40 Pd    0.01533   -0.08565    0.08403
 41 Pd    0.08436    0.02121    0.09504
 42 Pd    0.02708    0.04398   -0.02488
 43 Pd   -0.05460   -0.05138    0.00571
 44 Pd   -0.10388   -0.03820    0.02302
 45 Pd    0.00512   -0.00616   -0.08473
 46 Pd    0.07958    0.00475   -0.07703
 47 Pd    0.06283   -0.00008   -0.08983
 48 Pd    0.06405   -0.04275    0.04483
 49 Au    0.04821   -0.01011   -0.11901
 50 Pd   -0.01656   -0.07228    0.08614
 51 Au   -0.06841   -0.01606   -0.10854
 52 Pd   -0.00540   -0.01733   -0.09782
 53 Pd   -0.09833    0.00362   -0.04766
 54 Pd   -0.04651   -0.08391   -0.09208
 55 Pd    0.08945    0.04542   -0.05225
 56 Pd   -0.00547   -0.02016   -0.00502
 57 Pd   -0.00877    0.02621    0.16535
 58 Au   -0.06534    0.01308    0.11758
 59 Pd   -0.06897    0.10767    0.07580
 60 Pd    0.02417    0.04553   -0.02003
 61 Pd   -0.01445    0.04097    0.02972
 62 Au   -0.02613   -0.02529    0.16396
 63 Pd   -0.08325   -0.00237   -0.02087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.717538    0.031122    9.935849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128044    2.478279   10.018103    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549913    0.021043   10.019568    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.917504    2.433828    9.997940    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.347196    3.250316   12.312399    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939907    0.796793   12.335120    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.499404    3.266371   12.324082    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130439    0.845925   12.324340    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547548    1.650752   14.630565    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.909177    4.056320   14.647335    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358107    1.594247   14.648770    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.826060    4.067004   14.631181    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.254968    4.924720   17.050895    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786083    2.429841   16.958911    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.342243    4.904250   17.074677    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941079    2.434009   16.938699    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.513748    4.879138   10.009584    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.955058    7.377115    9.923322    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.382784    4.919506    9.902308    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.815117    7.381752   10.002161    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225626    8.198103   12.317738    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.831337    5.758692   12.302008    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381939    8.209269   12.301065    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.931151    5.731453   12.310096    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.376826    6.559237   14.630146    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.819200    9.047497   14.643209    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.264756    6.566333   14.618404    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.655202    9.015830   14.631189    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355769   -0.007266   16.934864    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649945    7.392074   16.934467    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556297    0.007977   16.947224    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810390    7.399166   16.982326    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364999    0.011761   10.016512    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.820432    2.432687    9.908901    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861730    0.016191   10.010128    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302371    2.475901   10.016734    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708803    3.274188   12.325240    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283333    0.833660   12.340105    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.267231    3.271297   12.307686    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806246    0.798017   12.345384    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227572    1.619537   14.618593    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.678189    4.092425   14.621869    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698036    1.663868   14.621221    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.105730    4.072128   14.627800    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.508705    4.899326   16.959875    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121592    2.461417   16.926743    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723077    4.914099   16.932093    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309002    2.456212   16.932979    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.241716    4.910301   10.009956    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.616776    7.370736    9.936786    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699603    4.876074   10.019252    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.113645    7.369402    9.934026    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534097    8.215262   12.333054    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.100443    5.708301   12.326096    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043310    8.198980   12.348255    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641584    5.722892   12.338285    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.035960    6.552637   14.623071    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.446429    9.023404   14.632753    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.502567    6.553001   14.643234    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.940932    9.049948   14.619436    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710520    0.012164   16.952310    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955450    7.387007   16.979146    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862587   -0.000396   17.020384    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.093256    7.362943   16.950306    ( 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 16:39:58  -189.620198  -1.91
iter:   2 16:42:39  -187.331350  -2.10  -2.07
iter:   3 16:45:18  -188.182538  -2.57  -2.26
iter:   4 16:47:58  -185.922109  -3.08  -2.11
iter:   5 16:50:39  -185.776603  -3.86  -2.64
iter:   6 16:53:19  -185.747371c -3.76  -2.87
iter:   7 16:56:01  -185.735727c -4.48  -2.96
iter:   8 16:58:47  -185.724459c -4.30  -3.05
iter:   9 17:01:32  -185.723729c -4.76  -3.21
iter:  10 17:04:17  -185.721573c -5.07  -3.29
iter:  11 17:07:01  -185.721636c -5.20  -3.41
iter:  12 17:09:43  -185.722105c -5.34  -3.49
iter:  13 17:12:27  -185.720866c -5.48  -3.50
iter:  14 17:15:12  -185.720319c -5.91  -3.66
iter:  15 17:17:55  -185.720549c -6.12  -3.76
iter:  16 17:20:39  -185.720032c -6.08  -3.84
iter:  17 17:23:23  -185.719993c -6.16  -3.90
iter:  18 17:26:06  -185.719925c -6.49  -4.08c
iter:  19 17:28:50  -185.719856c -6.78  -4.07c
iter:  20 17:31:33  -185.719807c -6.73  -4.20c
iter:  21 17:34:17  -185.719907c -6.66  -4.26c
iter:  22 17:37:01  -185.719790c -7.28  -4.43c
iter:  23 17:39:46  -185.719835c -7.44c -4.45c

Converged after 23 iterations.

Dipole moment: (-32.470154, -2.115083, 0.020008) |e|*Ang

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

Kinetic:       -336.047788
Potential:      +62.584003
External:        +0.000000
XC:             +93.768316
Entropy (-ST):   -3.477153
Local:           -4.285789
--------------------------
Free energy:   -187.458411
Extrapolated:  -185.719835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44087    1.39707
  0   476     -0.43124    1.35575
  0   477     -0.41380    1.27738
  0   478     -0.38582    1.14392

  1   475     -0.37783    1.10457
  1   476     -0.36910    1.06124
  1   477     -0.34642    0.94798
  1   478     -0.33114    0.87222


Fermi level: -0.35684

No gap

Forces in eV/Ang:
  0 Au    0.00884    0.02553   -0.09177
  1 Pd   -0.01983   -0.02424   -0.04361
  2 Pd   -0.01929   -0.00169    0.02143
  3 Pd    0.02402    0.01315    0.00063
  4 Au    0.07095    0.06783   -0.01364
  5 Pd    0.00943    0.02956    0.03915
  6 Pd    0.06793    0.02172    0.05847
  7 Pd   -0.06250   -0.05977   -0.02781
  8 Pd   -0.01219   -0.01176   -0.01930
  9 Pd    0.12953    0.06636    0.01018
 10 Pd    0.03684    0.13934   -0.05499
 11 Au   -0.03747    0.01599    0.04712
 12 Au   -0.03056    0.00382    0.09062
 13 Pd    0.00099    0.03206   -0.00394
 14 Au    0.01898   -0.00389    0.09840
 15 Pd    0.00012    0.00355    0.04515
 16 Pd    0.02814    0.04105    0.00994
 17 Au   -0.00368   -0.01961   -0.08107
 18 Au   -0.00078   -0.01982   -0.08760
 19 Pd   -0.02530    0.02616   -0.02157
 20 Pd   -0.00746   -0.01926   -0.00799
 21 Pd   -0.09098   -0.07835    0.01726
 22 Pd   -0.01496    0.01034   -0.00897
 23 Pd    0.04984    0.01180   -0.05218
 24 Au    0.00440   -0.01182    0.03508
 25 Au   -0.07915   -0.10920   -0.04741
 26 Pd   -0.09506   -0.04604    0.08608
 27 Pd   -0.04304   -0.04205   -0.01529
 28 Pd    0.02466   -0.01692    0.08667
 29 Pd   -0.01285   -0.00272    0.00859
 30 Pd    0.00012    0.00646    0.04900
 31 Pd    0.01113   -0.02502   -0.01005
 32 Pd    0.00957   -0.00236    0.07845
 33 Au   -0.02447    0.02240   -0.08316
 34 Pd    0.02712   -0.00723    0.04735
 35 Pd    0.01951   -0.03218   -0.02901
 36 Pd   -0.02176   -0.01054    0.02344
 37 Pd    0.07074   -0.02824   -0.08140
 38 Pd   -0.12445   -0.00294    0.02861
 39 Pd   -0.01770    0.08592   -0.03774
 40 Pd   -0.04083    0.04444    0.07543
 41 Pd   -0.12108    0.02260    0.05802
 42 Pd    0.01468   -0.04437   -0.01925
 43 Pd    0.03303    0.04056   -0.02333
 44 Pd    0.00302    0.00956    0.04257
 45 Pd    0.00442   -0.03565   -0.00834
 46 Pd   -0.00580    0.01749    0.00540
 47 Pd   -0.01787    0.00526   -0.03703
 48 Pd   -0.00346   -0.00564   -0.00958
 49 Au    0.03693   -0.01375   -0.06499
 50 Pd   -0.00690    0.03801    0.00343
 51 Au   -0.01401   -0.02013   -0.03488
 52 Pd   -0.01198   -0.07778   -0.07194
 53 Pd    0.01489    0.08940   -0.02957
 54 Pd    0.03903   -0.06308   -0.11157
 55 Pd    0.00477    0.03740   -0.06112
 56 Pd    0.03871    0.01270   -0.01472
 57 Pd    0.06055   -0.03923    0.07437
 58 Au    0.07646    0.01164   -0.01414
 59 Pd    0.04237   -0.08673    0.06006
 60 Pd    0.00335    0.01230   -0.00997
 61 Pd   -0.00138   -0.00182   -0.01254
 62 Au   -0.01394   -0.01456    0.11512
 63 Pd   -0.00955    0.01852    0.04037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.719854    0.037207    9.919912    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126400    2.477921   10.015617    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548754    0.023207   10.024375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.916402    2.433205    9.998374    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.353216    3.254977   12.305745    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938746    0.797351   12.341281    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.501733    3.267233   12.330697    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123846    0.842396   12.321690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546611    1.649963   14.628366    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.918747    4.060665   14.651898    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360124    1.604010   14.645170    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.824417    4.068527   14.640433    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.254247    4.926008   17.070124    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785234    2.430983   16.958723    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.342136    4.903028   17.096573    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938908    2.431540   16.942424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.514004    4.879642   10.012021    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.954043    7.376322    9.906974    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.383705    4.915831    9.883452    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814073    7.386312   10.000122    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226838    8.197341   12.316124    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.824485    5.751567   12.301169    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380349    8.213828   12.295663    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.933798    5.732447   12.301918    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377839    6.555442   14.637097    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.813650    9.040567   14.639962    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.259034    6.561846   14.627983    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652119    9.012418   14.629853    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356208   -0.010249   16.942444    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.650493    7.394303   16.933478    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558347    0.009772   16.951894    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813151    7.398689   16.984056    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364515    0.012350   10.027555    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.818988    2.434049    9.891713    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865084    0.016577   10.016934    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307106    2.474303   10.015840    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707822    3.272158   12.328087    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292543    0.832047   12.332058    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.258177    3.269723   12.307428    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804792    0.806976   12.343078    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224388    1.621486   14.626976    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.669863    4.094951   14.628836    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699773    1.661634   14.617990    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107249    4.073970   14.625096    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505232    4.898677   16.965310    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122178    2.457847   16.922886    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.725183    4.915965   16.930142    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309853    2.456686   16.926436    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.244178    4.908683   10.010372    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.620405    7.369039    9.923923    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698424    4.876323   10.022337    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110518    7.366850    9.924311    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532392    8.208369   12.324867    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.098970    5.716068   12.322764    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045991    8.191423   12.336998    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644151    5.726892   12.332356    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038860    6.553585   14.620778    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451025    9.020599   14.643345    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.507038    6.554445   14.644425    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943025    9.045296   14.626125    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711815    0.015015   16.951035    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954856    7.388478   16.980172    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.860539   -0.002383   17.039685    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089043    7.364252   16.954139    ( 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 17:43:44  -186.011670  -2.78
iter:   2 17:46:24  -185.916652  -3.08  -2.57
iter:   3 17:49:05  -185.890756c -3.77  -2.82
iter:   4 17:51:46  -185.763193c -4.26  -2.72
iter:   5 17:54:25  -185.754562c -4.74  -3.16
iter:   6 17:57:06  -185.752316c -4.93  -3.33
iter:   7 17:59:46  -185.751147c -5.18  -3.47
iter:   8 18:02:29  -185.751121c -5.53  -3.58
iter:   9 18:05:11  -185.750805c -5.87  -3.65
iter:  10 18:07:52  -185.753807c -5.57  -3.73
iter:  11 18:10:35  -185.751004c -5.76  -3.56
iter:  12 18:13:15  -185.750867c -6.28  -3.81
iter:  13 18:15:54  -185.750710c -6.61  -4.00
iter:  14 18:18:34  -185.750731c -6.82  -4.06c
iter:  15 18:21:11  -185.750633c -6.81  -4.12c
iter:  16 18:23:55  -185.750716c -6.83  -4.20c
iter:  17 18:26:38  -185.750564c -7.03  -4.20c
iter:  18 18:29:21  -185.750594c -7.08  -4.25c
iter:  19 18:32:04  -185.750530c -7.35  -4.42c
iter:  20 18:34:50  -185.750540c -7.34  -4.50c
iter:  21 18:37:34  -185.750516c -7.72c -4.58c

Converged after 21 iterations.

Dipole moment: (-32.653614, -2.865645, 0.020630) |e|*Ang

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

Kinetic:       -339.702143
Potential:      +65.584424
External:        +0.000000
XC:             +94.397127
Entropy (-ST):   -3.472895
Local:           -4.293477
--------------------------
Free energy:   -187.486964
Extrapolated:  -185.750516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44374    1.39594
  0   476     -0.43361    1.35242
  0   477     -0.41560    1.27121
  0   478     -0.38801    1.13928

  1   475     -0.37950    1.09733
  1   476     -0.37145    1.05733
  1   477     -0.34872    0.94380
  1   478     -0.33351    0.86845


Fermi level: -0.35997

No gap

Forces in eV/Ang:
  0 Au   -0.00224   -0.03350   -0.07908
  1 Pd    0.00721   -0.00187   -0.02702
  2 Pd   -0.00359   -0.02048    0.00485
  3 Pd    0.02090    0.01733    0.00293
  4 Au    0.02434    0.06276   -0.01086
  5 Pd    0.02163    0.03395    0.03079
  6 Pd    0.06659    0.03147    0.02341
  7 Pd   -0.01699   -0.04827   -0.03143
  8 Pd   -0.00035   -0.02164    0.00039
  9 Pd    0.09115    0.05779    0.01096
 10 Pd    0.01780    0.05718   -0.01907
 11 Au   -0.02880    0.02993    0.03102
 12 Au   -0.02013   -0.00370    0.06958
 13 Pd   -0.00375    0.02033    0.03399
 14 Au    0.00413    0.00427    0.06561
 15 Pd    0.02041    0.02120    0.03264
 16 Pd    0.02907    0.03064   -0.00115
 17 Au    0.01530   -0.00996   -0.04249
 18 Au   -0.00095    0.01528   -0.05299
 19 Pd   -0.01844   -0.00134   -0.01147
 20 Pd   -0.01555   -0.06268   -0.00886
 21 Pd   -0.06325   -0.01717    0.00754
 22 Pd   -0.02824   -0.05034   -0.01534
 23 Pd    0.06150    0.02497   -0.02905
 24 Au   -0.01034   -0.01039   -0.00996
 25 Au   -0.02902   -0.07290   -0.02356
 26 Pd   -0.06095   -0.04514    0.02601
 27 Pd   -0.00229   -0.02019   -0.01545
 28 Pd    0.01837    0.01775    0.05092
 29 Pd   -0.02264   -0.01731    0.02128
 30 Pd   -0.02081   -0.01418    0.01536
 31 Pd   -0.00719   -0.01796    0.01593
 32 Pd    0.01727    0.00128    0.03877
 33 Au    0.00159    0.00364   -0.05381
 34 Pd    0.00445   -0.00740    0.01676
 35 Pd   -0.02506   -0.01186   -0.03105
 36 Pd   -0.03631    0.03148    0.02435
 37 Pd   -0.01928   -0.03639   -0.00706
 38 Pd   -0.06596    0.00003    0.03108
 39 Pd    0.02109    0.01402    0.00988
 40 Pd   -0.00658   -0.01810    0.01747
 41 Pd   -0.08876    0.02705    0.00639
 42 Pd   -0.01393   -0.03590   -0.01926
 43 Pd    0.03270    0.05377   -0.01344
 44 Pd    0.02901    0.01415    0.02533
 45 Pd    0.00359   -0.01475    0.00360
 46 Pd   -0.02561    0.00720    0.01648
 47 Pd   -0.02847    0.00282    0.00120
 48 Pd   -0.02628    0.00580   -0.01575
 49 Au   -0.01676    0.00618   -0.04582
 50 Pd    0.00732    0.02379   -0.01856
 51 Au    0.02201    0.00076   -0.04382
 52 Pd    0.00415   -0.02240   -0.02393
 53 Pd    0.05124    0.03788   -0.01066
 54 Pd    0.03654    0.00776   -0.03379
 55 Pd   -0.05958    0.00713   -0.00522
 56 Pd    0.01225    0.01233   -0.01825
 57 Pd    0.03508    0.01069   -0.00838
 58 Au    0.06134   -0.01601   -0.02815
 59 Pd   -0.00418   -0.04479    0.01415
 60 Pd   -0.00409   -0.00806    0.00338
 61 Pd    0.00790   -0.01348    0.01677
 62 Au    0.00657    0.00421    0.07038
 63 Pd    0.01962    0.00308    0.04651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.721527    0.036703    9.893376    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127162    2.479130   10.011284    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548162    0.022396   10.029716    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.917122    2.434681    9.999643    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.360048    3.266718   12.294556    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940354    0.801681   12.351400    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510880    3.272077   12.338277    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117238    0.834130   12.314749    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546180    1.645654   14.627339    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937060    4.071743   14.659632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362907    1.614999   14.641992    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.819869    4.075747   14.655686    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.251486    4.926568   17.098984    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783450    2.433738   16.964696    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.341858    4.902713   17.127138    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939733    2.431837   16.949376    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.517288    4.882414   10.014209    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.955741    7.375455    9.885583    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.384933    4.914748    9.857720    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811348    7.389960    9.997270    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226517    8.186839   12.312788    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811521    5.745360   12.299599    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374258    8.210224   12.285670    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944276    5.737248   12.289875    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377125    6.548422   14.642640    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.808111    9.027954   14.635846    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.248248    6.551396   14.638498    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651043    9.008136   14.626866    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358104   -0.009556   16.954065    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.648212    7.394357   16.935303    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.557259    0.009032   16.956425    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.814424    7.396606   16.989703    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366171    0.013346   10.042390    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.818882    2.435243    9.867769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868200    0.016079   10.024913    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307178    2.472738   10.011650    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702067    3.275906   12.333923    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295501    0.825686   12.326594    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.244523    3.267694   12.309403    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.807976    0.814554   12.344528    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222480    1.616659   14.635280    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653210    4.101360   14.634825    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698482    1.655877   14.612083    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112209    4.082701   14.621351    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505672    4.899628   16.973188    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123224    2.453540   16.919191    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723878    4.918204   16.929994    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307251    2.457375   16.921172    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.242780    4.907938   10.008987    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.619505    7.369122    9.905128    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698772    4.877949   10.022848    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111378    7.365389    9.907452    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532064    8.201567   12.315224    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104817    5.725735   12.318592    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052555    8.187836   12.324782    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636690    5.730626   12.328281    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041756    6.555814   14.615966    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458495    9.022238   14.650171    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.517599    6.552482   14.642686    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.941180    9.038632   14.632904    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712451    0.016226   16.950696    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955606    7.388066   16.985251    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.860166   -0.003081   17.067056    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.087992    7.365060   16.963876    ( 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 18:41:29  -186.655521  -2.41
iter:   2 18:44:12  -186.151178  -2.63  -2.33
iter:   3 18:46:56  -186.080366  -3.41  -2.64
iter:   4 18:49:40  -185.806471c -3.90  -2.54
iter:   5 18:52:14  -185.782236c -4.49  -2.93
iter:   6 18:54:58  -185.774150c -4.37  -3.12
iter:   7 18:57:39  -185.772410c -4.81  -3.27
iter:   8 19:00:12  -185.771530c -5.16  -3.39
iter:   9 19:02:54  -185.771079c -5.62  -3.46
iter:  10 19:05:30  -185.779269c -5.24  -3.51
iter:  11 19:08:12  -185.770770c -5.35  -3.30
iter:  12 19:10:50  -185.770198c -5.88  -3.66
iter:  13 19:13:31  -185.770348c -6.14  -3.76
iter:  14 19:16:10  -185.770248c -6.33  -3.82
iter:  15 19:18:50  -185.770062c -6.23  -3.91
iter:  16 19:21:30  -185.770720c -6.18  -4.01c
iter:  17 19:24:09  -185.770027c -6.54  -3.86
iter:  18 19:26:48  -185.769884c -6.79  -4.20c
iter:  19 19:29:27  -185.769928c -7.17  -4.32c
iter:  20 19:32:05  -185.769881c -7.16  -4.36c
iter:  21 19:34:43  -185.769845c -7.30  -4.45c
iter:  22 19:37:18  -185.769910c -7.50c -4.52c

Converged after 22 iterations.

Dipole moment: (-32.552030, -3.356061, 0.019948) |e|*Ang

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

Kinetic:       -345.262894
Potential:      +70.134152
External:        +0.000000
XC:             +95.401924
Entropy (-ST):   -3.466201
Local:           -4.309992
--------------------------
Free energy:   -187.503011
Extrapolated:  -185.769910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44691    1.39227
  0   476     -0.43671    1.34827
  0   477     -0.41921    1.26915
  0   478     -0.39093    1.13376

  1   475     -0.38217    1.09053
  1   476     -0.37395    1.04961
  1   477     -0.35196    0.93979
  1   478     -0.33743    0.86784


Fermi level: -0.36402

No gap

Forces in eV/Ang:
  0 Au   -0.01111   -0.02501   -0.02467
  1 Pd    0.00691    0.00488    0.03095
  2 Pd    0.01652   -0.01285    0.00229
  3 Pd    0.01563    0.00709    0.00905
  4 Au   -0.00149    0.00339    0.02068
  5 Pd    0.01388    0.01326   -0.00349
  6 Pd    0.00871    0.01122   -0.00284
  7 Pd    0.01890   -0.00394   -0.02053
  8 Pd   -0.00186    0.01156    0.02248
  9 Pd   -0.00149   -0.02430    0.00825
 10 Pd    0.00139   -0.01001    0.02833
 11 Au   -0.00209   -0.03774    0.00334
 12 Au   -0.00492   -0.01077    0.03400
 13 Pd   -0.00003   -0.00203    0.04778
 14 Au   -0.00249    0.01565    0.03246
 15 Pd    0.01588    0.01833    0.00232
 16 Pd    0.02035    0.01241   -0.01389
 17 Au    0.00839   -0.00229   -0.02074
 18 Au    0.00095    0.02813   -0.02854
 19 Pd   -0.00079   -0.03365   -0.01872
 20 Pd   -0.00064   -0.03928    0.00546
 21 Pd   -0.00356    0.02556   -0.00491
 22 Pd   -0.01841   -0.04388    0.00178
 23 Pd    0.02671    0.02044   -0.00685
 24 Au   -0.01052    0.04531   -0.01091
 25 Au    0.00866   -0.01725   -0.00962
 26 Pd    0.00687    0.00474   -0.00697
 27 Pd    0.03165   -0.01096    0.01145
 28 Pd    0.00115    0.02557   -0.01553
 29 Pd   -0.00707   -0.01427    0.00610
 30 Pd   -0.01809   -0.02200   -0.02816
 31 Pd   -0.02583   -0.00683    0.02557
 32 Pd    0.01230    0.00557   -0.00721
 33 Au    0.01087   -0.01207    0.00233
 34 Pd   -0.01163   -0.00170   -0.02421
 35 Pd   -0.02757    0.00434    0.00870
 36 Pd   -0.01372    0.03736   -0.00060
 37 Pd   -0.04465   -0.01099    0.02416
 38 Pd    0.00665   -0.00270    0.02263
 39 Pd    0.01700   -0.02059    0.02635
 40 Pd    0.00713   -0.00400   -0.00476
 41 Pd    0.00456   -0.00984   -0.01145
 42 Pd   -0.01075    0.01440   -0.00296
 43 Pd   -0.00189    0.00394    0.02127
 44 Pd    0.02429    0.00684   -0.00388
 45 Pd   -0.00397    0.01932   -0.01308
 46 Pd   -0.02514   -0.00708   -0.00152
 47 Pd   -0.01634    0.00190    0.02070
 48 Pd   -0.02723    0.01277   -0.00957
 49 Au   -0.01746    0.00720   -0.00142
 50 Pd    0.00683    0.01318   -0.00588
 51 Au    0.02060    0.01013   -0.03053
 52 Pd    0.01045    0.01422    0.01645
 53 Pd    0.02948   -0.01726   -0.00840
 54 Pd    0.00302    0.03942    0.03079
 55 Pd   -0.05022   -0.01526    0.02019
 56 Pd   -0.00443    0.01827   -0.00025
 57 Pd   -0.01279    0.00355   -0.02388
 58 Au   -0.01217    0.00298   -0.00149
 59 Pd   -0.01425   -0.01410   -0.01089
 60 Pd   -0.00871   -0.01822   -0.00163
 61 Pd    0.00528   -0.01405    0.02772
 62 Au    0.01201    0.00892    0.00529
 63 Pd    0.03322   -0.00590   -0.00489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.720663    0.034843    9.887321    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127583    2.479547   10.013974    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549643    0.021244   10.030984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.918998    2.435616   10.000868    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.361653    3.268557   12.294331    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941793    0.803472   12.352416    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.512707    3.273631   12.339300    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117669    0.832611   12.311652    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545679    1.646356   14.629407    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939747    4.070802   14.661933    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363640    1.616178   14.644358    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.818860    4.072920   14.659112    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.250189    4.925561   17.106435    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783296    2.434091   16.969929    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.342032    4.904297   17.134694    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941152    2.433471   16.950648    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.519813    4.884127   10.013230    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.956526    7.375154    9.880137    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.385294    4.916721    9.851005    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.810802    7.387335    9.994776    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226739    8.182067   12.312798    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809072    5.746273   12.298730    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371619    8.206274   12.284084    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948256    5.739848   12.286919    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.376237    6.551750   14.643546    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.807838    9.024327   14.634181    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.247138    6.550442   14.640261    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.653648    9.006256   14.627863    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358514   -0.007296   16.954247    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.647389    7.393161   16.935923    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555566    0.006928   16.954340    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812087    7.395432   16.992738    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367520    0.013955   10.044199    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819426    2.434639    9.864804    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867800    0.015751   10.023860    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.305014    2.472752   10.012248    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700251    3.279662   12.334450    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292653    0.823845   12.327164    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.242610    3.266945   12.311508    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809543    0.814642   12.346669    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222537    1.616281   14.636967    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651319    4.101105   14.635451    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697688    1.656632   14.611051    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112488    4.083945   14.623137    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.507805    4.900375   16.973960    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122946    2.454784   16.917009    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721443    4.917866   16.929486    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305390    2.457703   16.922037    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.240045    4.908938   10.007980    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.618541    7.369613    9.902460    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699314    4.879739   10.022776    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.113003    7.365985    9.902305    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532957    8.201318   12.314712    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107963    5.725900   12.316682    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053572    8.190333   12.325031    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631541    5.730083   12.328872    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042068    6.557978   14.615471    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458478    9.022161   14.650173    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.517740    6.552994   14.642908    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.939892    9.035909   14.633547    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711723    0.014769   16.950208    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956106    7.386713   16.988373    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.861056   -0.002550   17.071634    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.090929    7.364780   16.964337    ( 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 19:41:11  -185.925861  -3.48
iter:   2 19:43:49  -187.149917  -3.07  -2.72
iter:   3 19:46:28  -185.804529  -3.45  -2.25
iter:   4 19:49:05  -185.775920  -4.49  -3.17
iter:   5 19:51:41  -185.774338c -5.15  -3.55
iter:   6 19:54:17  -185.773511c -5.64  -3.64
iter:   7 19:56:56  -185.773153c -5.76  -3.72
iter:   8 19:59:36  -185.772826c -6.04  -3.87
iter:   9 20:02:15  -185.772951c -6.58  -3.95
iter:  10 20:04:53  -185.772845c -6.69  -3.98
iter:  11 20:07:33  -185.772841c -6.46  -4.12c
iter:  12 20:10:13  -185.772860c -6.94  -4.29c
iter:  13 20:12:56  -185.772887c -7.12  -4.35c
iter:  14 20:15:37  -185.772799c -7.48c -4.44c

Converged after 14 iterations.

Dipole moment: (-32.545928, -3.350054, 0.023147) |e|*Ang

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

Kinetic:       -347.198091
Potential:      +71.756380
External:        +0.000000
XC:             +95.694419
Entropy (-ST):   -3.465934
Local:           -4.292540
--------------------------
Free energy:   -187.505766
Extrapolated:  -185.772799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44848    1.39156
  0   476     -0.43877    1.34969
  0   477     -0.42134    1.27099
  0   478     -0.39258    1.13336

  1   475     -0.38447    1.09335
  1   476     -0.37531    1.04776
  1   477     -0.35350    0.93885
  1   478     -0.33962    0.87010


Fermi level: -0.36575

No gap

Forces in eV/Ang:
  0 Au    0.00124    0.00050    0.01161
  1 Pd   -0.00550   -0.00311    0.02801
  2 Pd    0.00352   -0.00019   -0.00069
  3 Pd    0.00593    0.00361    0.00598
  4 Au   -0.00972   -0.00475    0.01150
  5 Pd   -0.00854   -0.00506   -0.00714
  6 Pd   -0.01672   -0.00386   -0.00801
  7 Pd    0.00882    0.00995    0.00597
  8 Pd   -0.00753   -0.00496   -0.00888
  9 Pd   -0.02713   -0.00939   -0.01417
 10 Pd   -0.01246   -0.03358    0.01080
 11 Au   -0.00111    0.00586    0.00034
 12 Au   -0.00027    0.00042   -0.00133
 13 Pd    0.00277   -0.00633    0.02201
 14 Au    0.00136    0.00849   -0.00261
 15 Pd   -0.00329    0.00521   -0.00342
 16 Pd    0.00160   -0.00659   -0.00904
 17 Au   -0.00192    0.00809   -0.00258
 18 Au   -0.00129   -0.00430   -0.00816
 19 Pd    0.00763   -0.00568   -0.00332
 20 Pd    0.00791    0.01891   -0.00118
 21 Pd    0.01546    0.00466    0.01204
 22 Pd    0.00522    0.01499   -0.01417
 23 Pd   -0.01156   -0.00944    0.01503
 24 Au   -0.00223   -0.01365   -0.00394
 25 Au    0.02100    0.03785   -0.01513
 26 Pd    0.01876   -0.00752   -0.00687
 27 Pd    0.00386    0.01476   -0.00207
 28 Pd   -0.00342    0.00015   -0.02548
 29 Pd    0.00506   -0.01169   -0.00073
 30 Pd   -0.00918   -0.00516   -0.03009
 31 Pd   -0.00496   -0.00183    0.00741
 32 Pd    0.00179   -0.00129   -0.02082
 33 Au    0.00257    0.00023    0.01835
 34 Pd   -0.00675    0.00160   -0.01974
 35 Pd    0.00021    0.00614    0.01897
 36 Pd    0.01026    0.00483   -0.01398
 37 Pd    0.00046    0.00749    0.01215
 38 Pd    0.02846    0.00426   -0.00114
 39 Pd   -0.00238   -0.02098    0.00637
 40 Pd    0.01621   -0.00920   -0.00711
 41 Pd    0.02719   -0.00125   -0.01212
 42 Pd    0.00472    0.00024   -0.01112
 43 Pd   -0.00975   -0.00231   -0.00361
 44 Pd    0.00758   -0.00051   -0.01655
 45 Pd   -0.00627    0.00688   -0.00179
 46 Pd   -0.01296    0.00262   -0.00728
 47 Pd    0.00357   -0.00437    0.01377
 48 Pd   -0.00185   -0.00490   -0.00030
 49 Au    0.00776    0.00363    0.01779
 50 Pd   -0.00009    0.00518    0.00058
 51 Au   -0.00052    0.00596   -0.00329
 52 Pd   -0.00484    0.01038    0.00105
 53 Pd   -0.00806   -0.01526   -0.00211
 54 Pd   -0.00909    0.00699    0.01328
 55 Pd    0.01004   -0.01093    0.01337
 56 Pd   -0.00966   -0.01266   -0.01081
 57 Pd   -0.01325    0.00510   -0.01646
 58 Au   -0.01632   -0.01739   -0.01252
 59 Pd   -0.00838    0.03080   -0.01378
 60 Pd   -0.00085    0.00230   -0.01505
 61 Pd   -0.00857   -0.00389    0.01055
 62 Au    0.00505    0.00076   -0.02060
 63 Pd    0.00810    0.00059   -0.01887

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.081    55.081   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    282.342   282.342   1.1% |
Hamiltonian:                                37.346     0.148   0.0% |
 Atomic:                                     7.640     5.905   0.0% |
  XC Correction:                             1.735     1.735   0.0% |
 Calculate atomic Hamiltonians:             22.366    22.366   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.089     0.089   0.0% |
 XC 3D grid:                                 7.094     7.094   0.0% |
LCAO initialization:                       283.789     0.400   0.0% |
 LCAO eigensolver:                          11.112     0.004   0.0% |
  Calculate projections:                     0.166     0.166   0.0% |
  DenseAtomicCorrection:                     0.074     0.074   0.0% |
  Distribute overlap matrix:                 4.475     4.475   0.0% |
  Orbital Layouts:                           1.859     1.859   0.0% |
  Potential matrix:                          4.447     4.447   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             269.826   269.826   1.1% |
 Set positions (LCAO WFS):                   2.451     0.901   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.059     1.059   0.0% |
  ST tci:                                    0.390     0.390   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                1.047     1.047   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               24124.811  1317.876   5.3% |-|
 Davidson:                               20416.026  4095.821  16.5% |------|
  Apply H:                                1663.808  1631.034   6.6% |--|
   HMM T:                                   32.774    32.774   0.1% |
  Subspace diag:                          3238.969     0.051   0.0% |
   calc_h_matrix:                         2267.184   623.095   2.5% ||
    Apply H:                              1644.089  1609.667   6.5% |--|
     HMM T:                                 34.422    34.422   0.1% |
   diagonalize:                             93.878    93.878   0.4% |
   rotate_psi:                             877.856   877.856   3.5% ||
  calc. matrices:                         7233.444  3911.147  15.7% |-----|
   Apply H:                               3322.297  3254.290  13.1% |----|
    HMM T:                                  68.007    68.007   0.3% |
  diagonalize:                            2503.790  2503.790  10.1% |---|
  rotate_psi:                             1680.194  1680.194   6.8% |--|
 Density:                                 1523.019     0.011   0.0% |
  Atomic density matrices:                   3.818     3.818   0.0% |
  Mix:                                     614.479   614.479   2.5% ||
  Multipole moments:                         0.177     0.177   0.0% |
  Pseudo density:                          904.533   904.524   3.6% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              796.676     3.555   0.0% |
  Atomic:                                  147.122   104.013   0.4% |
   XC Correction:                           43.109    43.109   0.2% |
  Calculate atomic Hamiltonians:           488.334   488.334   2.0% ||
  Communicate:                               0.151     0.151   0.0% |
  Poisson:                                   1.877     1.877   0.0% |
  XC 3D grid:                              155.636   155.636   0.6% |
 Orthonormalize:                            71.215     0.004   0.0% |
  calc_s_matrix:                            12.834    12.834   0.1% |
  inverse-cholesky:                          1.128     1.128   0.0% |
  projections:                              39.355    39.355   0.2% |
  rotate_psi_s:                             17.894    17.894   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      97.474    97.474   0.4% |
-------------------------------------------------------------------
Total:                                             24881.993 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:16:26 2023
