problem in Ag2Te band structure

mina · Post by **mina** » Sat Apr 20, 2013 6:22 am

Dear all,
i have done band structure of ag2te with spin-orbit coupling.when i plot band structure with Abinitbandstructuremaker i have a strange behavior in bottom part. i have sent my band plot. would you please explain for how to solve this problem?
Best regards
this is my input file:
ndtset 2
kptopt1 4
nshiftk1 1
shiftk1 3*0
ngkpt1 4 4 4
toldfe1 1.0d-22
so_psp1 2 2
nspinor1 2
nspden1 1
nsppol1 1
iscf2 -2
getden2 -1
kptopt2 -5
nband2 30
ndivk2 20 20 20 20 20
kptbounds2 0.0 0.0 1/2
0.0 0.0 0.0
1/2 0.0 0.0
1/2 0.0 1/2
0.0 0.0 0.0
0.0 1/2 1/2
tolwfr2 1.0d-12
enunit2 1
acell 8.09 4.48 8.96 angstrom
angdeg 90 123.20 90
ntypat 2
znucl 47 52
natom 12
typat 8*1 4*2
natrd 3
spgroup 14
brvltt -1
xred 0.0188 0.1507 0.37099
0.3327 0.8383 0.99566
0.27179 0.1584 0.24247
ecut 450 eV
nstep 150
diemac 12