[Wien] Structural optimization, volume optimization

Ashwani Kumar ashwani.ism at gmail.com
Wed May 2 09:02:50 CEST 2018


Hi,
  Working with examples of TiO2 for structrual optimization from wien2k
manual. Everything executed nicely. however i want to ask wether volume
optimization (x optimize) has to be done first followed by structural
optimization (mini_lapw port) or vice-versa. Working with hafnia, then one
of the wien2k expert asked me for structural optimization.
i am trying to understand:
1. for a cubic systems, is both structural and volume optimization required.
2. For non-cubic systems, is both structural and volume optimization
required. if Yes, then what need to be optimize first.

thanks
A kumar
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