Re: [SIESTA-L] Large forces in siesta molecular dynamics (data provided in email)

Hi Francisco I’m afraid I don’t know what this may be due to. Maybe somebody out there does. If that is not the case: It could be a bug or some still unexplored interaction of features (e.g. md with this particular set of SCF options). It could also be something intrinsic to the problem, not rel

[SIESTA-L] How can I change temperature in siesta calculation?

Dear all, If anyone wants to study the high temperature effect on semiconductor systems using the Siesta code, what temperature options or labels should I use? Thank you in advance. -- Carlos J. Fernández-R. Grupo de Física de la Materia Condensada. Universidad de los Andes, Venezuela.