Hi,
I have a quick question. Can one run HSE calculations using ultrasoft pseudopotential?
Thanks,
HSE and Ultrasoft
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miaoms
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HSE and Ultrasoft
Last edited by miaoms on Wed Feb 10, 2010 12:18 am, edited 1 time in total.
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admin
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HSE and Ultrasoft
please use PAW potentials (LDA or PBE) , they are by far superior to the US ones.
Last edited by admin on Wed Feb 10, 2010 9:14 am, edited 1 time in total.
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miaoms
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HSE and Ultrasoft
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?
Last edited by miaoms on Wed Feb 10, 2010 5:43 pm, edited 1 time in total.