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

[Stefaan Cottenier]

> Thank you very much for the answer. So the conclusions are (correct me if I
> am wrong) 
> 
> 1. ENE (total energy in Wien2k) of stable phases also should be calculated
> after volume optimization. 
> 2. The same holds for high temperature phases as well. 
> 3. For metastable phases, volume optimization is a must for getting
> optimized lattice parameters. 
> 4. We should ideally do min_lapw and volume optimization , but computational
> time and efforts may ask us to do only volume optimization. 

Yes, that appears to be reasonable.

Stefaan