[Wien] precise decimal digits for COA ratio

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Jul 27 23:15:00 CEST 2018


I don't know. ana2D was contributed by Morteza Jamal.
Maybe some output from gnuplot or numbers calculated by bc.

In any, that many digits are meaningless.

Am 27.07.2018 um 11:16 schrieb chin Sabsu:
> Dear Peter Sir
> 
> I have done 2D optimization for a case and I need to make Vconst* files 
> (manually, I deleted some that ana2D code gave).
> For example, I need to prepare like this:
> 
> 31.539224 13.55935 5021.80108 -197506.77004096 2.32601297259824401612    
> V-15.0_COA_-6.0
> 
> Here I see the decimal value for COA  is 21 (printed by the program).
> 
> I tried to get such a decimal precision (up to 21 decimal digit) but  I 
> could not succeed.
> 
> Could you please help me how to get such precise decimal digits for COA 
> ratio?
> 
> 
> Kind regards
> 
> Chin S.
> 
> 
> 
> 
> 
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