Hello
i'm working on supercell 2*2*1 , when i have executed the lstart file , i have this error : 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 *invalid atomic configuration* 1.844u 0.140s 0:15.23 13.0% 0+0k 0+5760io 0pf+0w Can someone help me please ! and Thanks in advance ! -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/b76e9a9b/attachment.htm>