In data 07 ottobre 2009 alle ore 09:24:28, udayagiri sai babu <udayagiri3 at gmail.com> ha scritto:
> In the archive I have seen a discussion suggesting use of > occupations=fixed to find out the ground state energy of isolated oxygen > atom accurately. Can I use the same (occupations=fixed) for metal also. > Because in the pw > document it is told to use only for insulators. Dear U, for isolated atoms you can always use fixed occupations: as you use only use the Gamma point, bands are actually flat. Nevertheless it may be difficult to reach the ground state in some cases, I suggest using a small smearing which should give exactly the same result but makes convergence faster. I see you have already asked how to compute the ground state for a Ti atom (e.g. <http://www.democritos.it/pipermail/pw_forum/2009-September/014246.html>), which actually is a metal... why don't you tell us your problem, instead of your guess for a solution? best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
