Dear Karima, I generally do the followings; (1) Simultaneous optimization of volume (with a:b:c constant) & atomic coordinates. The a,b,c can be calculated from the relation V=abcSin (Gamma) (2) I take the optimized struct file (which is nearest to minima) & change the a,b,c from the calculation from the relation V = abc Sin (Gamma) (3) I take the optimized struct file as obtained from the previous calculation & feed them as input for the next calculation with 4D optimization (of course with simultaneous optimization of atomic coordinates & a,b,c, Gamma) (4) After optimization, I took the struct file which is nearest to the minima (*some times I get an optimized structure just at the minima*). The a,b,c, Gamma nearest to the minima should give an approximate value closest to the ground state lattice parameter & Gamma. (5) If required I run another force optimization with this optimized struct file (however, the last step is merely required as for most of the cases I get the force minima just at the first struct file)
Hope this helps. Dear Experts, please correct me if I am wrong.. with regards, On Thu, 17 Sep 2020 at 10:48, Gavin Abo <gs...@crimson.ua.edu> wrote: > Most likely the data resulting from parabolfit_lapw has to be analyzed > to determine that. I suggest reading of previous posts about > parabolfit_lapw, for example: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17381.html > > On 9/16/2020 9:22 AM, karima Physique wrote: > > Dear WIEN2k users, > > > > How to find the optimized structure after an optimization using option > > 7 (a b c and gamma) for monoclinic case? > > Thank you in advance > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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