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

kadda AMARA kamaraphy at gmail.com
Thu Dec 24 18:59:22 CET 2015


so much the better it is very cold here !!!
(correct me if I am wrong)
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.
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