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band structure problem

Posted: Fri Aug 23, 2013 3:45 pm
by xlin
Dear Vasp masters

I have some problem with Si band structure calculation, which is the same as on the handon.

The INCAR files is as follow
System = diamond Si
ISMEAR = -5; SIGMA = 0.1;
ENMAX = 240
IBRION=2
ICHARG= 11
NSW=15
EDIFFG = -0.01
PREC = High

the KPOINT is
kpoints for bandstructure L-G-X-U K-G
10
line
reciprocal
0.50000 0.50000 0.50000 1
0.00000 0.00000 0.00000 1
0.00000 0.00000 0.00000 1
0.00000 0.50000 0.50000 1
0.00000 0.50000 0.50000 1
0.25000 0.62500 0.62500 1
0.37500 0.7500 0.37500 1
0.00000 0.00000 0.00000 1

of course I relax the system first and get the CHGCAR and WAVECAR

my problem is that
1 why do I only get part of the band structure L-G
2 the result line is not smooth at all, how can I get a result like the handon's?
thank you for your help

Re: band structure problem

Posted: Thu Sep 12, 2024 8:25 am
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.

Best wishes,

VASP