Hello Yelda, I hope you are doing well! Try to decrease the bias step. For instance, if you are trying to get convergence in -1.6 V using the "*.TSDE" and "*.TSHS" files of -1.5 V, do the calculation for -1.55 V using the -1.50 V files, and then use the -1.55 V files to get the -1.60 V convergence.
I hope that helps! Em qui., 7 de dez. de 2023 às 18:00, Yelda Kadıoglu < yeldaakadio...@gmail.com> escreveu: > Hello Dr. Nick Papior > I'm disturbing you because I'm having trouble with the crucial part of my > work. > I added my IV data for two different sizes of the same structure. The > voltages I scanned and those that did not converge are shown in dat files. > Even though I choose the DM.MixingWeight parameter quite small (0.01), I > have a convergence problem over a long voltage range. Especially i need > between (-1.6)-(-2.0) V. > Is there another solution than DM.MixingWeight and increasing V? As far as > i know I can't change the part where you code the chemical potential and > the integrals underneath it. > > Thanks in advance for your help > Yelda > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence > (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Sk946bt1iAMGJMu7hyjfmaDIyekwaSRWmWGSe6eu4pxDj5q0koUigdVYn1DpwJykvwM2uCnBzINiMuyZ2ZDUqWc$ > ) > -- Prof. Dr. Elder A. V. Mota Licenciatura em Física, UFPA - Belém / 2017 Bacharelado em Física, UFPA - Belém / 2018 Mestrado em Física, UFPA - Belém / 2019 Doutorado em Física, UFPA - Belém / 2023 Professor Substituto, UFPA - Campus Abaetetuba / Atual https://urldefense.com/v3/__http://lattes.cnpq.br/9918962099819860__;!!D9dNQwwGXtA!Sk946bt1iAMGJMu7hyjfmaDIyekwaSRWmWGSe6eu4pxDj5q0koUigdVYn1DpwJykvwM2uCnBzINiMuyZW_IcMKY$
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
