[Wien] reg. mini

[Stefaan Cottenier]

>   To minimizing atomic position and lattice constants, shall i do   
> the SCF calculation with varying volume  and c/a ratio, to find the   
> minimum energy structure.  Then, do the mini calculation for that   
> particular structure instead of doing mini calculation for all the   
> structure.  is it correct?

This depends on the accuracy you need/want. Although in principle you  
indeed need to use mini at every volume / c/a step, in practice it is  
often sufficient to use mini first for a good guess of volume and c/a,  
then optimize volume and c/a (might require several iterations as  
well) without mini, and then use mini again for the final result. If  
this second mini does not modify the positions too much, then you're  
safe.

Stefaan


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