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

[delamora]

Dear Kadda,

        A friend published a paper related to this issue;

http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf

Evaluation of hardness in Kohn-Sham theory with local ...<http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf>
nopr.niscair.res.in
Indian Journal of Chemistry Vol. 53A, Aug-Sept 2014, pp. 949-957 Evaluation of hardness in Kohn-Sham theory with local density and generalized gradient approximations

Although he only works with LDA and GGA, but it seems that gives an idea about the issue that you are interested.

        He also works with deMon2k and not with WIEN2, but do not worry, deMon and Demon different, ha, ha.


                    Pablo


________________________________

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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