Change the indices in case.in0 to eg. 0 0 0 (this will recalculate the required ifft parameters).
However: Please THINK what you are doing ??? What is the meaning of changing c/a by factors of 3,4,5 .... ??? Usually you change c/a by a few percent; i.e. 3% but not 300% !!! > I was doing c/a optimization for an > A2BCO4 type compound. The optimize.job file was created for structures > having c/a 100%, 200%, 300% and 400% increased value than the input c/a.. > The program calculates structures having c/a 100% and 200% more than input > c/a but stopped after that by showing the following error: > > 'SETFF1' - ifft too small in xcpot3 > 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN > XCPOT3 > 'SETFF1' - KKK= 0 0 > 45 > 'SETFF1' - IIx= 0 0 > 45 > 'SETFF1' - IFFT= 108 96 > 90 > > I was chosen c/a value for more than 300% , 400% than the input c/a. This > was done as I beliveed that the compound should have much larger c/a ratio > > My question is what is the meaning of this error and how to remove it. Any > response will be greatly appreciated. Thanks in advance. > > with regards, > -- > Shamik Chakrabarti > Research Scholar > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > 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/ --------------------------------------------------------------------------