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HSE and Ultrasoft

Posted: Wed Feb 10, 2010 12:18 am
by miaoms
Hi,

I have a quick question. Can one run HSE calculations using ultrasoft pseudopotential?

Thanks,

HSE and Ultrasoft

Posted: Wed Feb 10, 2010 9:14 am
by admin
please use PAW potentials (LDA or PBE) , they are by far superior to the US ones.

HSE and Ultrasoft

Posted: Wed Feb 10, 2010 5:43 pm
by miaoms
I understand that. However, for some problems, I would like to invoke virtual crystal approximations, and the VCA for USPP seems much simpler if I take Bellaiche and Vanderbilt approach. I still like to make sure that HSE can run with US? Also is it also straightforward to implement VCA for PAW?