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 bandstructure of Si

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Author Post
simly
Fri Dec 29 2006, 08:46AM Quote
Registered Member #1006
Joined Mon Nov 20 2006, 08:01AM
posts 14
Hi,
I was trying to calculate bandstructure for Si bulk and I received the error message as follows:

| |
| The linear tetrahedron method can not be used with the KPOINTS file |
| (generation of strings of k-points) |


My INCAR file involves the following:
PREC = NORMAL
IBRION = -1 # Type of relaxation scheme, -1 for static, 2 for relaxation
NSW = 0 # No of ionic steps
ISIF = 2 # What u want to relax, 2 for relax ions only, 4 for relax ions and
cell shape
ICHARG = 11 # determine how to construct initial wavefunctions
ISMEAR = -5 # For insulators: set to 0 or -5, metals: 1,2,
transition metal:0.2

I would like to find out if it is the problem with the ISMEAR value . What are the possible causes for this error message.

Thanks for your help
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admin
Fri Dec 29 2006, 01:22PM Quote

posts 2525
from a k-mesh aligned along the symmetry lines of the BZ, it is not reasonable or even impossible to construct tetrahedra. Use a different, appropriate BZ integration method.
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