Hello! I am trying to do Initia-calcul. By x_lstar, I see the following: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state
*WARNING: R0 for atom -1 Z= 49.00 too big* LSTART ENDS 0.672u 0.052s 0:00.72 100.0% 0+0k 0+2520io 0pf+0w Can I continue to use R0 given by w2web even if I get this WARNING??? but i think that i will have a error in Dstart! Can you help me please? Thanks in advance -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120329/21f3f5e6/attachment.htm>