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Silicon Band Structure around Gamma point

Posted: Mon May 11, 2009 6:09 pm
by twendler
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?

Re: Silicon Band Structure around Gamma point

Posted: Wed Sep 11, 2024 2:01 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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