[Wien] relaxation of atomic positions with the full hybrid functionals

delamora delamora at unam.mx
Thu Dec 24 20:17:08 CET 2015


so much the better it is very cold here !!!
(correct me if I am wrong)
****I cannot correct you since I do not know where you are!

relaxation of atomic positions is possible only for functionals for which the forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the case with spin-orbit coupling or the full hybrid functionals.
****About this I think you are right. As I said, for forces the type of functional is not that important and better heat your room with a more efficient heater!

        Saludos from Mexico City (North of Mexico can be quite cold this time of the year)

                        Pablo
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