Dear Bertrand, I'll try to give you some hint, but without knowing the details of your calculation there is no much one can say.
On Wed, August 26, 2009 19:28, Bertrand SITAMTZE wrote: > I want to use a pseudopotential for Li+ ion and I am facing the following > problems with the ld1.x code: Why are you not using one of the 15 lithium pseudopotentials from the web site? <http://www.quantum-espresso.org/pseudo/1.3/html/Li.html> On Wed, August 26, 2009 19:28, Bertrand SITAMTZE wrote: > why this problem? probably an unreasonable choice for the core charge cutoff radius. The default value is better than nothing, but does not work in all cases. > Can somebody explain this to me? Sign of wavefunctions is irrelevant. It is the square modulus that has a physical meaning. > 3) Considering nlcc is only possible if I start with the configuration > 1s2 2s1.0 2p0.0, which is far from Li+. Despite this, I still get a > positive pseudo-2s wawefunction. why? I don't understand this question. You can do a pseudopotential with 1s2 2s0, it won't have nay electron in valence, but should still work. BTW, all -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
