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/ --------------------------------------------------------------------------