Dear Gavin Abo, Thanks for your attention,
The ifort and mkl versions both are 11.0. Yes,there's "ulimit -s unlimited" in my .bashrc. the system has the same ifort/mkl versions and wien2k version,but actually I didn't understand what you meant by compiler setting? Furthermore,I should add that this system has no error for a half-Heusler, and the error is just occurred for a supercell. Bests -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120221/df947065/attachment.htm>