Dear wien2k users,<br><br> 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:<br>
<br>'SETFF1' - ifft too small in xcpot3<br> 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3 <br> 'SETFF1' - KKK= 0 0 45 <br>
'SETFF1' - IIx= 0 0 45 <br> 'SETFF1' - IFFT= 108 96 90 <br><br>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 <br>
My question is what is the meaning of this error and how to remove it. Any response will be greatly appreciated. Thanks in advance.<br><br clear="all">with regards,<br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>