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

[shamik chakrabarti]

Dear Peter Blaha Sir,

       Thank you very much for your reply.

with best regards,

On Wed, Mar 21, 2012 at 8:17 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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
> ------------------------------**------------------------------**
> --------------
> 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/ <http://info.tuwien.ac.at/theochem/>
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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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