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 Verlet > MD.InitialTimeStep 1 > MD.FinalTimeStep 10000 > MD.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
