Band structure with HSE hybrid functional
Posted: 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
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