[SIESTA-L] pseudopotential for gold (Au)

Does any one have a good pseudopotential for gold (Au)? Thanks. Get easy, one-click access to your favorites. Make Yahoo! your homepage. http://www.yahoo.com/r/hs

[SIESTA-L] Convergence in surfaces

Hello dears Im facing problems to reach the convergence of a surface ... the energy diferences among the SCF steps goes crazy. When I calculate the same system without vacuum region, everythink is ok ... but when I create the surfaces the SCF goes crazy ... does anyone have some recomendation?!

Re: [SIESTA-L] PDOS

Hi Salvador, Well, here's my experience from doing calculations for magnetism in carbon. At some point in time, I and the student who was performing part of the calculations had to plot the pdos as well. For this, I simply used the siesta utility (in the directory Util/pdosxml). I could extract