.G


BL079.dat: This file contains two sets of s p d tight-binding parameters for Au with and without overlap.

! ***************************
! Au Bethe Lattice parameters
! ***************************
!
!************************************************************************
! *** Papacon TB parameters for valence minimal basis set without overlap ***
!************************************************************************
!
BEGINSET
Papacon
9 1 11 0
s
p
d
!
! *** 1. On-site energies in Ryd
!
RYD
es = 0.51034
ep = 1.28039
edd = 0.25542
edt = 0.27529
!
! *** 2. hopping in Ryd
!
sss = -0.06931
sps = 0.08543
pps = 0.17166
ppp = -0.01084
sds = -0.05282
pds = -0.09305
pdp = 0.01008
dds = -0.04872
ddp = 0.02494
ddd = -0.00462
ENDSET
! !************************************************************************
! *** Papacon TB parameters for valence minimal basis set with overlap ***
!************************************************************************
BEGINSET
Papacon-over
9 1 11 0
s
p
d
!
! On-site enrgies in Ryd
!
RYD
es = 0.1462951858205988
ep = 0.7766100140948971
edd = -6.3024450905033191E-003
edt = -6.3024450905033191E-003
!
! Hoppings in Ryd
!
sss = -8.6005177009077300E-002
sps = 7.0988773108470840E-002
pps = 0.1232006590220451
ppp = 9.1176420987007951E-003
sds = -4.5850378551635735E-002
pds = -6.0239724360703750E-002
pdp = 1.4995218799923515E-002
dds = -5.0431404373097743E-002
ddp = 2.8321000768526341E-002
ddd = -3.8139645624318131E-003
!
! Overlap parameters
!
S_sss = 0.1066464722283674
S_sps = -2.5486530408298211E-002
S_pps = -3.7515334367475779E-002
S_ppp = 1.8544540540832354E-002
S_sds = 1.1315144159208514E-002
S_pds = 6.2270566775070932E-002
S_pdp = -6.3206070557591332E-003
S_dds = 2.3016521466533528E-002
S_ddp = -2.8039277820256419E-002
S_ddd = 8.4245392138668880E-004
ENDSET

 
 
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