[Wien] Question regarding volume optimization

[shamik chakrabarti]

Dear Stefaan Cottenier Sir,

              Thank you very much for your response. We got our answer.

with regards,


On Wed, Jun 19, 2013 at 3:03 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>  I have a query regarding volume optimization in wien2k. "Option 1"
>> optimizes the volume by keeping a:b:c = constant. Now my question is:
>>
>> in which case this "Option 1" is applicable?...is it only applicable for
>> cubic symmetry?
>>
>
> You can use it for any crystal. Very often, the total energy will depends
> much more on the volume than on the c/a- or b/a-ratio.
>
> The difference between cubic and other crystals is that for a cubic
> crystal it is meaningless to vary anything else than the volume.
>
> Similarly, for a tetragonal crystal you can change the volume and c/a, but
> not b/a. For an orthorombic crystal can change volume, c/a, b/a. Etc.
>
> Stefaan
>
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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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