Indeed, forces are not implemented for hybrid functionals. Also not for
SOC. So, no relaxation of atomic positions is possible.
On Thu, 24 Dec 2015, kadda AMARA wrote:
so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for
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
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
lt;kamara...@gmail.com>
Enviado: jueves, 24 de diciembre de 2015 06:24 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] relaxation of atomic positions with the full hybrid functionals
Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a) with
the full hybrid funct
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.
Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a)
with the full hybrid functionals?
best regards
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