Increase the 1.00 "enhancement factor" in case.in0 to eg. 1.3 Am 07.11.2012 06:27, schrieb Mojtaba Zareii: > Dear Wien2k users > I wanted to study the electronic structure of LaNi5H7 compound. I used > the experimental lattice constants and Wyckoff positions as start > point. To get the optimized lattice parameters, I set Rmt equal to > 2.35, 1.8 and 0.9 (in a.u.) for La, Ni and H atoms, respectively. The > RmtKmat value of 4.5 was also chosen by energy convergence criterion. > Gmax was set to 18. > I run the optimization program by option [1], i.e. ?VARY VOLUME with > CONSTANT RATIO A: B: C? > With volume variations of +9, +6, +3, 0, -3, -6, -9 %. > The optimization program run successfully for volume variations of +3, > 0, -3, -6, -9 %, but it was stopped , in the first itineration of +6% > volume, 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 > > As suggested in UG, one should increase IFFT factor for system > containing H atoms. So I find ?case.ino? file as follows: > ------------------------ case. In0 ----------- > TOT 13 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) > NR2V IFFT (R2V) > 60 60 96 1.00 1 min IFFT-parameters, enhancement factor, iprint > --------------------------------------- > It seems that IFFT was automatically set equal to 1 by program. > Now, I don?t know how to edit ?case.in0? file and choose a proper IFFT factor? > Should I also change IFFTx,y,z ? What are the proper values for them? > > > Thank you > S.M.Zareii > _______________________________________________ > 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 -----------------------------------------