R2SCAN0 hybrid functional ; settings

[sergey_lisenkov1]

Dear VASP users,

I have a question regarding hybrid functional settings (R2SCAN0). I understand I can use LibXC to invoke this functional, but then I cannot use a GPU version of Vasp for calculations.

I noticed in the VASP manual, that SCAN0 hybrid functional can be set by:

LHFCALC = T
METAGGA = SCAN

or I can use LibXC for this as well. So, my question is:

will the settings
LHFCALC = T
METAGGA = R2SCAN

be equivalent to settings of R2SCAN0 from LibXC?

Thanks,
Sergey

[jonathan_lahnsteiner2]

Dear sergey_lisenkov1,

You are right LibXC can not be used on gpus. But yes

Code: Select all

LHFCALC = T
METAGGA = R2SCAN

should be equivalent to HYB_MGGA_XC_R2SCAN0 from LibXC. If you are not sure and you have LibXC installed you could verify this by comparing the cpu versions of the two approaches on some test system.

All the best Jonathan

[sergey_lisenkov1]

Thank you! I'll do some testing on small system.