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

[Peter Blaha]

It varies a,b,and c and does NOT keep volume constant. But when you "try" it, you could find it out
yourself !!

Note: For such low symmetry cases, usually one must also optimize internal coordinates for each calculation.
Thus edit the optimize.job file.

Am 21.03.2012 15:25, schrieb shamik chakrabarti:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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