Most likely it is the RLO. Try a calculation without RLOs.
Am 09.06.2011 18:53, schrieb Jihoon Park: > Dear users, > As I was calculating LSDA+SO, I got the following message. > ----------------------------------------------------------------------------------------------------------------------- > '12main' - QTL-B.GT.15., Ghostbands, check scf files > ----------------------------------------------------------------------------------------------------------------------- > The case.inso file is > ----------------------------------------------------------------------------------------------------------------------- > WFFIL > 4 1 0 > -10.0000 1.50000 > 0. 0. 1. > 1 number of atoms for which RLO is added > 2 -.497 0.005 atom number, e-lo,de (case.in1), repeat NX > times > 0 0 0 0 0 > ----------------------------------------------------------------------------------------------------------------------- > I have been looking for this, and found that somebody said that this is a > computer problem, not program problem. > But I am not sure what really caused this problem, and how to solve this > problem. > Is it possible that kmesh causes this problem? I used tetrahedron integration > rather than summation. > And another possibility that I am thinking is RMT... > Please give me some advice how to solve this problem. > Thank you in advance. > All my best, > Jihoon Park > > > > _______________________________________________ > 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 -----------------------------------------