[Wien] reg. mini

[Santhy Jaiker]

Dear stefaan,
   
  Thanks a lot.  Really it will reduce my calculation time.
   
  Regards,
  santhy jaiker

Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
  
> 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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Regards,

Santhy Jaiker
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