[Wien] Steps to perform volume optimization of orthorhombic structure

[Peter Blaha]

Since version 21 there is a new tool available:

optimize_abc_lapw    (for its usage see uG or -h switch)

This is the recommended way to optimize an orthorhombic structure.

PS: Otherwise, since the volume optimization is the most important 
thing, I'd do first a volume optimization and eventually at the optimal 
volume the others.  However, if there are larger changes, you may need 
to do this at least twice (or more), because the optimal b/a depends of 
course also on the optimal c/a, ....

Am 9/30/21 um 10:26 AM schrieb AJAY SINGH VERMA:
> Dear Wien2k Users,
> 
> I am performing volume optimization of orthorhombic structure. There are 
> three steps to perform optimization: 1. b/a optimization 2. c/a 
> optimization 3. volume optimization.
> I performed b/a optimization keeping c/a and volume constant. Now what 
> is the next steps for c/a optimization and volume optimization.
> 
> Thanks,
> Ajay
> 
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at