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.bl...@tuwien.ac.at
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