
.G
BL028.dat: This file contains two sets of s p d tight-binding parameters for Ni with and without overlap. Notice the duplication in each case to account for magnetic splitting.
! ***************************
! Ni Bethe Lattice parameters
! ***************************
!
! *****************************************
! *** Papacon orthogonal TB parameters ***
! *****************************************
!
BEGINSET
Papacon-ortho
9 2 10 0
s
p
d
!
! *** 1. Spin-up parameters in Ryd (!) ***
!
RYD
ISPIN = 1
es = 1.00243
ep = 1.42873
edd = 0.48986
edt = 0.49574
!
sss = -0.09034
sps = 0.14060
sds = -0.03958
pps = 0.23271
ppp = 0.02788
pds = -0.05056
pdp = 0.02550
dds = -0.03128
ddp = 0.02215
ddd = -0.00660
!
! *** 2. Spin-down parameters in Ryd (!) ***
!
ISPIN = 2
es = 0.99207
ep = 1.39786
edd = 0.54495
edt = 0.54881
!
sss = -0.08866
sps = 0.13251
sds = -0.04149
pps = 0.22424
ppp = 0.03210
pds = -0.05295
pdp = 0.02850
dds = -0.03310
ddp = 0.02284
ddd = -0.00665
ENDSET
!
! *********************************************
! *** Papacon non-orthogonal TB parameters ***
! *********************************************
!
BEGINSET
Papacon
9 2 10 0
s
p
d
RYD
ISPIN = 1
!
! On-site enrgies in Ryd
!
es = 0.1056093448686473
ep = 0.9105458345776812
edd = -12.4333420050839312E-002
edt = -12.4333420050839312E-002
!
! Hoppings in Ryd
!
sss = -0.1030332419052912
sps = -8.3352517514460338E-002
pps = 0.2547689359497468
ppp = 5.3884809349807323E-003
sds = -3.7607911533326481E-002
pds = 5.5496810342579250E-002
pdp = -2.3485409083813549E-002
dds = -3.4820425342845902E-002
ddp = 2.5599190083128160E-002
ddd = -5.6870005292460890E-003
ISPIN = 2
!
! On-site energies in Ryd
!
es = 0.1350694887335478
ep = 0.9292122342500587
edd = -1.9697235493986081E-002
edt = -1.9697235493986081E-002
!
! Hoppings in Ryd
!
sss = -0.1030332419052912
sps = -8.3352517514460338E-002
pps = 0.2547689359497468
ppp = 5.3884809349807323E-003
sds = -3.7607911533326481E-002
pds = 5.5496810342579250E-002
pdp = -2.3485409083813549E-002
dds = -3.4820425342845902E-002
ddp = 2.5599190083128160E-002
ddd = -5.6870005292460890E-003
!
! Overlap parameters
!
S_sss = 0.1817704879067281
S_sps = 3.0471350185594841E-002
S_pps = -0.2113661658526804
S_ppp = 8.9658546077930623E-002
S_sds = 8.1324419773221734E-004
S_pds = 2.9995797509112254E-002
S_pdp = 9.9776143600185812E-003
S_dds = 2.4512922333620475E-003
S_ddp = -2.2269541560923778E-002
S_ddd = 6.7977240753691373E-003
ENDSET