This time is OK despite the anomalous behavior of the 2P pseudo state. I hope the testing and error procedure will cure it.
Best regards ********************************** Bertrand SITAMTZE PhD student Department of physics University of Yaound? I-Cameroon ********************************** --- En date de?: Mar 1.9.09, Lorenzo Paulatto <paulatto at sissa.it> a ?crit?: De: Lorenzo Paulatto <paulatto at sissa.it> Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li ?: "PWSCF Forum" <pw_forum at pwscf.org> Date: Mardi 1 Septembre 2009, 12h16 In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE? <siyouber at yahoo.fr> ha scritto: > Please, I would like you to help with the section concerning the 1 1S, 2? > 2S and 2 2P reference states. I mean, what should I put in the following? > section? That's exactly what I told you in the other email: you need two reference? wavefunction per value of l e.g. you could do something like this: 5 1S? 1? 0? 2.00???0.00???0.75000000000? ? ? 1.10000000000 2S? 2? 0? 0.80???0.00???0.75000000000? ? ? 1.10000000000 2S? 2? 0? 0.00???0.10???0.75000000000? ? ? 1.10000000000 2P? 2? 1? 0.20???0.00???0.75000000000? ? ? 1.10000000000 2P? 2? 1? 0.00???0.10???0.75000000000? ? ? 1.10000000000 for the second reference (that one that does not have the eigenvalue? energy) occupation must be zero. The reference energy (in my example 0.10)? has to be chosen by testing and error; it will likely be in the range? -0.20 to 1.0 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/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090901/f16106ec/attachment-0001.htm