Dear Varma you may have to ask the authors of the paper for a more consistent help. As far as I know/understand from the paper you mention, the ACBN0 is a method to compute the value of the Hubbard U (based on an ancillary calculation performed on a gaussian basis set) but does not modifies the pseudopotential. So I guess it can work with any kind of PP (just like the normal LDA+U does, independently on how you choose U). However, the value of U has to be determined with the same PP you plan to use it with, for a good numerical consistency.
Regards, Matteo On Thu, Feb 4, 2016 at 6:43 AM, chaitanya varma <[email protected]> wrote: > Respected Sir, > I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is > used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and > UO = 6.7eV, they got almost good value for band gap (2.91eV). > I would like to know how to get ACBN0 pp for Mn, W and O for calculating > electronic structure of MnWO4. > > Thank you > > regards > > Chaitanya Varma M > Assistant Professor > Dept of Physics > GIT > GITAM University > Visakhapatnam, India > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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