Increase the LM list in case.in2 to l=8 or 10 Increase IFFTfactor in case.in0 from 2 to 4
Increase RKmax to 9 Increase VNSLMAX in case.in1 from 4 to 6 Do it in that order, maybe the first point helps already enough. On 02/22/2017 06:35 AM, foyevts...@th.physik.uni-frankfurt.de wrote:
Dear wien2k community, I've noticed that the total potential in case.vtotal has small discontinuities at the muffin tin spheres' boundaries. Why is this happening and can this be fixed? Thank you, Kateryna Foyevtsova _______________________________________________ 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
-- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ 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