There is likely a problem with your case.struct for the supercell. You need to send the struct file for anyone to help, but you should try to figure out what might be wrong with it first.
You should check if the cause is the same as that described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007745.html On 9/24/2012 9:29 AM, ben amara imen wrote: > 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 ! > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/49e4edc0/attachment.htm>
