Dear VASP users
Reviewing previous VASP forum answers, negative DOS can be overcome by using ISMEAR = -5 (the Blöchl tetrahedron integration).
In my calculations, I used ISMEAR = 1 for Fe nanoparticles. I am wondering if I should use ISMEAR=-5 for only DOS calculation. If so, for the total energy and the optimized geometry, can I keep the results obtained using ISMEAR=1 or should I recalculate the total energy and relaxed geometry with ISMEAR=-5 (becasue according to the manual, for relaxations in metals always use ISMEAR=1 or 2).
Thanks,
Donghee
Negative DOS and ISMEAR=-5
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limkr
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Negative DOS and ISMEAR=-5
Last edited by limkr on Mon Sep 20, 2010 7:33 pm, edited 1 time in total.
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support_vasp
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Re: Negative DOS and ISMEAR=-5
Hi,
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