[Wien] Steps to perform volume optimization of orthorhombic structure

 

AJAY SINGH VERMA Thu, 30 Sep 2021 01:26:39 -0700

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 Thu, 30 Sep 2021 01:32:10 -0700

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, ....

 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21390.html