[Wien] scf error (supercell)

[Peter Blaha]

Maybe the supercell is too big / your RMTs are too small / your RKmax is too large for
your computer and the sequential version.

Try to reduce RKMAX and check if it is running.

Am 21.02.2012 20:25, schrieb Saba Sabeti:
> 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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------