Dear Wien2k users, I created a 2x2x2 supercell from a Pnma struct file with 6 inequivalent atoms. The total number of atoms was 32 with U1, K, Cl1, Cl2, Cl3 and Cl4.
A 48 atom supercell was created. After running through sgroup which converted the cell to monoclinic system, during lstart the following error came Invalid atomic configuration Specified Element U1, U1 U2RHFS Can anybody suggest what it means. I checked the RMT, Z and there wasn't any error during x nn Thanks Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110520/fe757cf4/attachment.htm>