[Wien] Query about nano calculation
Respected Prof. Blaha and Wien users, I want to do calculation for nano system like MoS2 and WS2 (nano powder of order of say 90 nm). Can I do using this package. If yea, how? With regards, K. K. Suthar (Research Scholar)Department of PhysicsUniversity College of ScienceMLSU, Udaipur 313001Mob. No. - +918003180325 ___ 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] Query about nano calculation
No, certainly not with a brute force simulation of a 90 nm particle. On 05/16/2014 11:48 AM, K. K. Suthar wrote: Respected Prof. Blaha and Wien users, I want to do calculation for nano system like MoS2 and WS2 (nano powder of order of say 90 nm). Can I do using this package. If yea, how? With regards, K. K. Suthar (Research Scholar) Department of Physics University College of Science MLSU, Udaipur 313001 Mob. No. - +918003180325 ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] optimization internal positions
Hello, In order to optimize the internal position u, I have do these steps just after the Initialization : 1) I have chosen 6 for change structures and 20 for iterations 2) job file : min_lapw 3) prepare commande 4) start it Then, during the iterations I have this warning : overlapping spheres. I have increased the Rmt value. But after some iterations I have this error : *stop in mini, small force *what means.?? what I can do to overcome this probleme and my steps are corrects??? Can someone help me Please and thanks in advance ___ 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
