thanks Prof Blaha for your prompt reply. Ifft parameters are 54 and 54 in case.in0. I didn't change RKMAX at all (fixed at 8.0). I have noticed that the charge leakage was 0.0026 so I changed the separation energy to -7.0 (default -6.00) and the calculation went away.
with sincere regards susanta On Mon, Nov 22, 2010 at 12:28 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > What are the IFFT parameters in your case.in0 file ? > > Did you initialize with a very small RKMAX and increase it later on > dramatically ? > > Eventually put 0 0 0 2.0 into case.in0 > > Am 21.11.2010 08:12, schrieb susanta mohanta: > >> Dear Wien2k users, >> >> I am getting an error message like this while >> c/a optimization of a hexagonal system. I could not figure it out what it >> means ? Any suggestion will be appreciated. >> >> Error in LAPW0 >> >> 'SETFF1' - ifft too small in xcpot3 >> >> 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3 >> >> 'SETFF1' - KKK= 0 0 30 >> >> 'SETFF1' - IIx= 0 0 30 >> >> 'SETFF1' - IFFT= 36 36 60 >> >> >> >> with sincere regards >> >> susanta >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > 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/20101122/7d8acb6f/attachment-0001.htm>