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
band structure problem
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xlin
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band structure problem
Last edited by xlin on Fri Aug 23, 2013 3:45 pm, edited 1 time in total.
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support_vasp
- Global Moderator
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Re: band structure problem
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