[Wien] Volum Defferantial

[Stefaan Cottenier]

>           I want to find lattice constants of LaCrO3 by energy 
> minimization.
>          
>           I changed the volum step by step, with constant R-MT in all 
> caces,
>  
>           And in another work I changed the volum and R-MT in all cases.
>  
>           Please say me which one is true or better.    

The first one (with constant Rmt). If you change Rmt, you also change 
your basis set size (by RKmax, which is Rmt-min*Kmax), and your total 
energies can become uncomparable (unless you work with a very large basis).

Stefaan


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