[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

[shamik chakrabarti]

Dear Laurence Marks Sir,

    Thank you very much for your response. I have understood what you want
to say but still pardon me for asking that question again for absolute
assurance:

Sir, *is that if we use option 6 then only a, b, c are varied while the
volume is kept constant?*

looking for your reply Sir.

with regards,

On Wed, Mar 21, 2012 at 8:04 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> If you look at what "optimize" does, it just varies the lattice
> parameters in some reasonable fashion then runs a csh (tcsh) script
> for each different one. There are then a couple of small utility
> programs for doing simple plots and/or finding the minimum energy. It
> is only designed to handle relatively simple cases, not every possible
> one.
>
> I suspect that for your case it will be more efficient if you edit by
> hand the lattice parameters and create a series of files
> (case_1.struct , case_2.struct etc). You can then use some other
> program (e.g. Excel) to analyze your results. With a little work you
> can edit the script that optimize produces (optimize.job) and then run
> it -- not rocket science.
>
> 2012/3/21 shamik chakrabarti <shamikphy at gmail.com>:
> > Dear wien2k users,
> >
> >    We are working on an orthorhombic cell and want to find out the
> lattice
> > parameters and unit cell volume after extraction of some ions from that
> unit
> > cell. There is an option : OPTION 6 in volume optimization in which we
> can
> > vary a, b and c (3D case)
> >
> > Now my query are the followings:
> >
> > (1) whether a, b, and c are varied by keeping the volume constant?
> >
> > (2) if volume is indeed kept constant then is there any method in which I
> > can very both volume and a,b,c?...as that is indeed happen
> experimentally if
> > we extract some ions from a unit cell
> >
> > I do not want to use the case : vary volume with constant a:b:c
> ratio...as
> > even a:b:c ratio will vary and depends from which position we are
> extracting
> > the ions!!
> >
> > any response in this regard will be very useful for us.
> >
> > with regards,
> >
> > --
> > Shamik Chakrabarti
> > Senior Research Fellow
> > Dept. of Physics & Meteorology
> > Material Processing & Solid State Ionics Lab
> > IIT Kharagpur
> > Kharagpur 721302
> > INDIA
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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