[Wien] LDA+U forces

[Peter Blaha]

> concerning   LDA+U,  are  forces calculated independently from total energy 
> values and therefore following the procedure of Kohler et al. implemented for 
> LDA or GGA??

Unfortunately, forces are not correct in LDA+U (nor with spin-orbit coupling).
These terms have extra contributions to E-tot and thus also to dE/dR = -F


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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