Many Thanks Zhen, I will try to do it! My best regards, R. B. dos Santos
Universidade Federal da Bahia Instituto de Física Membro do Grupo de Física de Superfícies e Materiais - GSUMA --- Em sáb, 5/5/12, Zhen Zhu <[email protected]> escreveu: De: Zhen Zhu <[email protected]> Assunto: Re: [SIESTA-L] Verlet MD option Para: [email protected] Data: Sábado, 5 de Maio de 2012, 13:11 why don't you try some smaller LengthTimeStep? --Zhen On Sat, May 5, 2012 at 12:06 PM, Renato Batista <[email protected]> wrote: Dear SIESTA users, I'm trying to make a MD using the Verlet option (Microcanonical). But, when I look the energy in the file.MDE I see that the energy and the temperature oscilate so much. Do you give some suggestion about this? I'm using the following value to the MD: MD.TypeOfRun VerletMD.InitialTimeStep 1MD.FinalTimeStep 10000MD.LengthTimeStep 10.0 fs MeshCutOff 200.0 Ry The system is a linear chain of Selenium with 3 atoms in the unit cell. In attach I putted the graphic of Energy x steps and of the Temperature x Steps Many thanks in advance, R. B. dos Santos Universidade Federal da Bahia Instituto de Física Membro do Grupo de Física de Superfícies e Materiais - GSUMA -- Zhen Zhu, Department of Physics and Astronomy, Michigan State University. East Lansing, MI 48824, USA Tel: (517) 488-2298
