Why would you change RKmax when a problem occurs in lapw0 ?? Increase the FFT-grid in case.in0 (either the 3 numbers explicitly or the multiplicative factor).
Most likely you should also rerun the previous volumes (starting from the converged results) with the modified case.in0 file. Am 17.04.2012 16:49, schrieb Mojtaba Zareii: > Hi dear wien2k users > I want to simulate the LaNi5H7 compound. To do this, I first found the > optimum RKmax equal to 4.5. Then, For finding the equilibrium volume, > I used "Optimize Prog." (Gmax=18, MT radii of 2.35, 1.79 and 0.9 a.u. > for La, Ni, H atoms respectively.). The variation of volume was set as > -9, -6, -3, 0, 3, 6 and 9 in %. > During the optimization, the scf cycles were done successfully for -9, > -6, -3, 0, 3% volume changes, But the scf cycle was stop for +6% with > the following error: > Error in LAPW0 > 'SETFF1' - ifft too small in xcpot3 > 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3 > 'SETFF1' - KKK= 30 -15 0 > 'SETFF1' - IIx= 30 -15 0 > 'SETFF1' - IFFT= 60 60 96 > To solve the problem I also changed RKmax of 3.5 and 4, but the same > error stop the program in the same volume (+6 %). > Would you please help me with this problem? > Thank you > M. Zareii > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------