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

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

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

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

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

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

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

My impression is that for the forces the full hybrid functionals won't give you better results, but your computer will get much hotter!!! De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de kadda AMARA

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

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.