Re: [Wien] Optimal lattice constants in orthorombic structure ?

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:

[Wien] Optimal lattice constants in orthorombic structure ?

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 Center