[Wien] Volume has changed during running optimization of c/a with constant volume & b/a

[shamik chakrabarti]

Dear Sir,

              Thank you so much. I got the points.

with regards,

On Sat, 13 Jun 2020 at 13:34, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> By volume on the w2web page, are you referring to the estimated actual
> optimized volume (or lattice constants) given by the Equation of State
> fit(s) such as by Birch-Murnaghan seen in the post at [1]? As you have
> probably read in the post [2] or noticed, the case.struct files from "x
> optimize" do not contain the structure parameters for the estimated
> actual optimized volume. Therefore, you have to take the fitted
> structure parameters and enter them in StructGen for example to create
> the optimized struct file unless you specified a very dense set of
> structure changes in "x optimize" around the energy minimum, usually
> pinpointed from a previous "x optimize" using a course set of structure
> changes, in which taking the struct file closest to the minimum
> approximately gives the same parameters as that from a fit.  There was a
> previous example given for one of the cases [3] that might help with
> other cases.  If you know Fortran, I think it was
> SRC_optimize/optimize.f that contained the code on how the input
> structure parameters are changed by "x optimize" to become the output
> struct files.  It your looking for fit results outside of w2web, those
> seem to be found in the case.outputeos* files [4-6]. Hopefully [1-12]
> will be helpful to you on the topic of structure optimization.
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16043.html
> [2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014835.html
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10071.html
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15957.html
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08565.html
> [6]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14372.html
> [7]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02002.html
> [8]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06932.html
> [9]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02859.html
> [10]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09397.html
> [11]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html
> [12]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17347.html
>
> On 6/12/2020 11:14 PM, shamik chakrabarti wrote:
> > Dear All,
> >               I am sending the LiNiNbO4_ca_initial.struct file which
> > is obtained after volume optimization with a:b:c =constant. Also I am
> > sending LiNiNbO4_ba_initial.struct which is obtained after c/a
> > optimization with constant volume and b/a. Both the structures are
> > showing same unit cell volume as ~ 2144 bohr^3 as I have obtained in
> > my calculation where as the printed volume in the w2web page obtained
> > after c/a optimization is  2058.7690 bohr^3 which is different than
> > the actual optimized volume we have obtained. Please comment on this.
> >
> > with regards,
> >
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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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