Dear professor Blaha
I use option 6 of optimization to optimize lattice constants of orthorombic
structure.
Optimal lattice constants (a, b, c) are in which output file ? Or how to
find them?
Best Regard
--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research
You can use the script parabolfit_lapw [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11268.html
]. Refer to the WIEN2k 14.2 usersguide (section 5.10.3
parabolfit_lapw) [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
On 6/24/2015 1:42 AM, Marzieh Gh wrote:
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