bandstructure of Si

Problems running VASP: crashes, internal errors, "wrong" results.

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simly
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bandstructure of Si

#1 Post by simly » Fri Dec 29, 2006 8:46 am

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
Last edited by simly on Fri Dec 29, 2006 8:46 am, edited 1 time in total.

admin
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License Nr.: 458

bandstructure of Si

#2 Post by admin » Fri Dec 29, 2006 1:22 pm

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.
Last edited by admin on Fri Dec 29, 2006 1:22 pm, edited 1 time in total.

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