> Message: 7 > Date: Wed, 26 Aug 2009 21:56:44 +0200 (CEST) > From: "Lorenzo Paulatto" <paulatto at sissa.it> > Subject: Re: [Pw_forum] Pseudopotential for Li > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <54147.78.12.159.112.1251316604.squirrel at webmail.sissa.it> > Content-Type: text/plain;charset=iso-8859-1 > > Dear Lorenzo Thank very much for your answer,
> 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> I wanted to use the Li.pw91-s-van_ak.UPF. But, as we all know, this has to be tested.For this purpose I calculated the bulk properties of bcc lithium (lattice parameter and bulk modulus) and got good result. But I don't know how to regenerate the all electron and pseudo wavefunctions starting with the pseudopotential himself, in order to confirm the test. That is why I decided to generate a pseudopotential by myself. Do you know about this regeneration process? > 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. I used the default value > >? Can somebody explain this to me? > > Sign of wavefunctions is irrelevant. It is the square > modulus that has a > physical meaning. This remark is welcome. To my understand, I shouldn't care about the sign and for plotting, use the opposite for exact matching! > >? 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/ ********************************* Bertrand SITAMTZE PhD student Department of physics University of Yaounde I-Cameroon *********************************
