I need a good zoom in of the valence band splitting of Silicon around the Gamma point when spin-orbit coupling is taken into consideration. Here is what I am doing:
The INCAR for the self consistent run is
PREC=high
ISIF=3
ISMEAR=-5
IBRION=-1
NSW=5
NBANDS=5
The KPOINTS is
8x8x8
0
mp
12 12 12
0 0 0
And then I run a non self consistent run with INCAR
PREC=high
ISMEAR=1
ISPIN=2
SAXIS=0 0 1
MAGMOM=0 0 1 0 0 1
ICHARG=11
And KPOINTS
k-points along high symmetry lines
200 ! 10 intersections
Line-mode
cart
.1 .1 .1 ! W
0 0 0 ! gamma
0 0 0 ! gamma
.1 0 0 ! X
I need to see a .044eV split off between one of the original triply degenerate bands and the other two stay degenerate at the top of the valence band but I get 3 non degenerate band values around Gamma neither of which are split by~.044eV.
What do you suggest?
Silicon Band Structure around Gamma point
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twendler
Silicon Band Structure around Gamma point
Last edited by twendler on Mon May 11, 2009 6:09 pm, edited 1 time in total.
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support_vasp
- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
Re: Silicon Band Structure around Gamma point
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