GGA is not a functional! _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu
On Wed, Aug 1, 2018, 6:35 AM chin Sabsu <chinsa...@yahoo.in> wrote: > Dear All > > For some case, I am getting optimized parameters with GGA while PBE is > overestimating. > > It is well known from the literature that for most of the cases, PBE is > good for band structure. > > So I am curious to know whether I can do optimization with GGA and then > use PBE with GGA optimized parameters? > > Looking forward to hearing from you. > > Kind regards > Bhamu >
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