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] (no subject)

You probably compiled WIEN2k as a 32 bit application on a 64 bit Ubuntu. So when it tries to load the 64 bit libfftw3.so.3, it gives that error because it needs and cannot find the 32 bit libfftw3.so.3 [

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.

Re: [Wien] (no subject)

dear tomas the probleme is error while loading shared libraries: libfftw3.so.3: wrong ELF class: ELFCLASS64 hup: Command not found. please give men answer 2015-12-24 7:55 GMT+01:00 Gavin Abo : > For Ubuntu, you can read the Ubuntu Documentation. For example, you can >

[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 functionals? best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the