Problems running VASP: crashes, internal errors, "wrong" results.
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hatdau
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- Location: Michigan State University
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#1
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by hatdau » Thu Oct 10, 2013 6:39 am
Hi everyone,
I have been trying MBJ calculation in VASP 5.3 using the new potential by including
in INCAR.
However I facing an interesting problem: the band gap is underestimated (opposite to what should be expected) for several systems, which only happened in VASP, Wien2k mbj give reasonable results. For example, a simple FCC latice of ZrNiSn has a band gap of ~0.5 eV with GGA, but a negative gap (~-.1eV) with MBJ. Another example is Mg2Si.
I've double checked with MBJ in WIEN2K which give a larger band gap.
Anyone has any idea on what happened?
Thanks
Last edited by
hatdau on Thu Oct 10, 2013 6:39 am, edited 1 time in total.
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support_vasp
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#2
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by support_vasp » Tue Sep 10, 2024 2:33 pm
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.
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