[Wien] Steps to perform volume optimization of orthorhombic structure

AJAY SINGH VERMA ajay_phy at hotmail.com
Thu Sep 30 10:26:22 CEST 2021


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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