In the post named "HSE06 band structure", the head admin said "Note: A Hartee-Fock calculation can NOT be continued from an existing CHGCAR file, since the non-local exchange is not determined by the charge density but by the density matrix and/or the KS-orbitals." and panda find the evidence for ICHARG=0 at somewhere else. but in another post named "need help with HSE and GW band gap calculations", panda calculated the band structure of Si with HSE using ICHARG=11, and obstained reasonable band gap for Si.
So I am confused on the setting of ICHARG. I also calculated the band structure with ICARG=0 and 11,respectively and got the same band structure.
my question is how to set ICHARG for band structure calculation with HSE functional?
thank you in advance.
how to set ICHARG for band structure calculation when performing a HSE06 calculation
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icemoon
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how to set ICHARG for band structure calculation when performing a HSE06 calculation
Last edited by icemoon on Mon Sep 23, 2013 3:28 pm, edited 1 time in total.
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support_vasp
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Re: how to set ICHARG for band structure calculation when performing a HSE06 calculation
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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VASP