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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