[Wien] monoclinic optimization

[shamik chakrabarti]

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 <gsabo at 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
>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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