[Wien] Need help to set k-points
Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need help to set k-points
The number of k-points depends on your structure. Please have a look at the FAQs: http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html Am 01/02/2017 um 12:09 schrieb GM RAI: Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need help to set k-points
One of the best approach is to do a SCF calculation for a small number of k-points and then increase gradually this number. Then you plot the total energy as a function of the number of k-points and you will choose the smallest number giving rise to a good convergency. Ideally you should do such calculations as soon as you have a new system to insure that your k-point mesh is OK. I should add that the mesh will also depend on the property you are looking for. Regards Xavier Le 01/02/2017 à 12:09, GM RAI a écrit : Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html