[Wien] [Wien2k User Group] Lattice stability in bcc, fcc and hcp and other crystal structures

[Stefaan Cottenier]

> 1. I want optimized positions in case of experimentally known crystal
> structures. Does it really help? Is it worth doing? I may be wrong or may be
> doing what is not required. 
> 
> 2. I want to do only internal coordinates optimization for metastable
> phases. Is it incomplete? 

It all depends on your problem -- I don't think this mailing list can 
answer that for you.

Don't put the horse behind the carriage: first define for yourself what 
is the question you want to answer. Then examine what is the 'best' 
computational strategy to answer that question (where 'best' is your 
compromise between speed, accuracy, effort and unavoidable limitations). 
Finally, carry out the calculations, and don't make interpretations that 
are not allowed under the approximations that you have adopted.

Stefaan