Dear All
I tried to perform the calculation for TiN and TiC. They are conductive, but they are not metals. Should I set ISMAER = 1 or 0?
In the vasp manual, it says: For semiconductors or insulators use the tetrahedron method (ISMEAR=-5); For relaxations in metals always use ISMEAR=1 or ISMEAR=2 and an appropriate SIGMA value.
Is ISMEAR = 2 more accurate than ISMEAR = 1 ?
Thanks and best regards
Set ISMEAR = 1 or 0 for TiN TiC?
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jbliu
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Set ISMEAR = 1 or 0 for TiN TiC?
Last edited by jbliu on Tue Jun 03, 2014 1:16 am, edited 1 time in total.
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support_vasp
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Re: Set ISMEAR = 1 or 0 for TiN TiC?
Hi,
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