11.05.2018 09:47, Subhasis Panda wrote:
Can we study MoS2 polymer (PVDF) nano-composite in the purpose of resistive switching using Wien2k?
Nobody can answer, because it depends on many factors which only you know (or should know). Leaving apart the problem of calculation of the "resistive switching" itself (I do not know its nature in details), one of the points: WIEN2k allows to calculate an ordered compound that consists of infinitely translated cells. The size of the cells and their symmetry are crucial because of computer facilities. I'd say that if you can simulate your task with a cell of a hundred atoms - you can consider this further. If you need much more atoms the calculation is very problematic even in large computer centers.
Best wishes Lyudmila Dobysheva ------------------ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) _______________________________________________ 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
