[Wien] c/a optimization

[shamik chakrabarti]

Dear wien2k users,

                                    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
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