Hi Lorenzo, I ran the regeneration using the 0.00 energies and the error didn't occurs as expected. But I got one warning about the reference state: !!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!! ???? Message from routine ld1_readin: ???? US requires at least two energies per channel 2P ???? !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ???? --------------------------- All-electron run ----------------------------
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? / 3 1S? 1? 0? 2.00?? 0.00?? 0.75000000000????? 1.10000000000 2S? 2? 0? 0.80?? 0.00?? 0.75000000000????? 1.10000000000 2P? 2? 1? 0.20?? 0.00?? 0.75000000000????? 1.10000000000 Thanks one again for your help ********************************** 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, 10h25 In data 01 settembre 2009 alle ore 10:18:36, Bertrand SITAMTZE? <siyouber at yahoo.fr> ha scritto: > 1S? 1? 0? 2.00???-3.84792392914???0.75000000000? ? ? 1.10000000000???2S??? > 2? 0? 0.80???-0.22057651078???0.75000000000? ? ? 1.10000000000???2P? 2??? > 1? 0.20???-0.08952793836???0.75000000000? ? ? 1.10000000000 Dear Betrand, if you want to use the eigenvalue energy for a reference orbital you don't? have to copy it from the all-electron calculation: just use 0.00 instead? and it will work. Also note that doing an ultrasoft pseudopotential you'll need at least two? reference wavefunctions per value of l. In your specific case I would use? 2 2s and 2 2p but only one 1s (it has the same l as 2s). 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/20090901/13f4309e/attachment.htm
