Band structure with HSE hybrid functional

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pascal_boulet1
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Band structure with HSE hybrid functional

#1 Post by pascal_boulet1 » Thu Feb 18, 2021 2:16 pm

Hello,

I would like to make sure that not doing mistakes.

I want to run a band structure calculation with the HSE06 functional. If I understand the wiki page correctly (procedure 2 for Si: 0-weight fake SC), the calculation is done through a self-consistent run (in contrast with standard BS calc. with GGA funct.). So, the INCAR file should be something like:

ISMEAR = 0; SIGMA = 0.01;
ALGO = Normal;
ISTART = 1; ICHAR = 1; IMIX = 1; AMIX = 0.1; BMIX = 0.02;
GGA = PE;
LHFCALC = .TRUE.; HFSCREEN = 0.2;

and not ICHAR = 11.

Is this right?

Thank you for your help,
Best,
Pascal

henrique_miranda
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Re: Band structure with HSE hybrid functional

#2 Post by henrique_miranda » Mon Feb 22, 2021 6:45 am

Yes, this is correct.

pascal_boulet1
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Re: Band structure with HSE hybrid functional

#3 Post by pascal_boulet1 » Tue Feb 23, 2021 7:36 pm

All right, thank you!

Best,
Pascal

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