Hem, what a weird request! Why not doing the exercise with pencil-and-paper? If you insist using a very sophisticated code to do that, you have two options, I believe, both of which will require somewhat more work than the simple pencil-and-paper exercise. dig into the code where the the hamiltonian*wavefunctions operations are performed (the routine used to be called "h_psi", and simply have the the multiplication times the external potential skipped, which will set the electrons "free" ... build a fake pseudo-potential which is simply null, and feed it into the computer ... HTH - Stefano B
On Jan 3, 2012, at 6:42 PM, Jun Liu wrote: > Dear All, > > Let me wish all of you a Happy New Year first. > > Maybe this is a very fundamental problem, but I cannot google any hint > online, so here I am. I would like to work out a free electron gas problem > with QE. I know total number of charges, and the size of the box the > electrons move in and probably periodic b.c. applied to it. Now how can I > possibly set up the input file for it? It seems many fundamentional > properties of a lattice do not come with free electron gas. The code itself > should be well-defined for a lattice system, so how is the code adapted to > the free electron problem? > > Thank you very much, > > Sincerely, > Jun Liu > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120104/89741ec3/attachment-0001.htm
