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HSE + SOC calculations

Posted: Wed Jan 12, 2011 5:55 am
by magnon963
Dear VASP users,

I have to do band-structure calcualtion with HSE+SOC. For HSE or SOC calculation I do simple DFT SCF calculation first, then in the 2nd step,
for HSE, I use WAVECAR of 1 step and redo the SCF calculation with HSE tags in the INCAR
for SOC, I use CHGCAR of 1 step and redo the SCF calculation with SOC tags in the INCAR

for HSE I use IALGO 53 or 58 as suggested in the manul.
for SOC I use IALGO =38 or 48

and in the 3 step, I do band-structure calcualtion. For Ge I could work out band-structure for HSE and for SOC but for HSE+SOC I am confused.

Now for HSE+SOC what would be the correct way of doing calculation?

with best regards,
PS

Re: HSE + SOC calculations

Posted: Wed Sep 11, 2024 2:33 pm
by support_vasp

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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