[Wien] c/a optimization

[Peter Blaha]

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/
--------------------------------------------------------------------------