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

[Laurence Marks]

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
>
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>



-- 
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