[Wien] Fwd: Question regarding volume optimization

[shamik chakrabarti]

Dear Stefaan Cottenier Sir,

              Thank you for your response. It will be helpful for us.

with regards,


On Thu, Jun 20, 2013 at 2:05 AM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>         I have another question regarding optimization of a,b,c (3D case)
>> using "option 6". We can generate several structures by varying say 1%
>> of the initial lattice parameters. Then my question is
>>
>> (1) how those 3 lattice parameters are varied to generate structures?
>> say, two successive files case_abc_10 & case_abc_9....what will be the
>> correlation of lattice parameters of this two file?
>>
>
> By 'x optimize' you only prepare input (structure) files, you don't start
> calculations. Hence, it is cheap to experiment with this and find out for
> yourself how the structures are prepared.
>
>
>  (2) Is this 3D case is a better option for orthorhombic lattice than
>> variation of volume, c/a and then b/a successively?
>>
>
> There is no fundamental difference. These are two ways of going through
> the same 3D space, only using different 'coordinates'.  One advantage of
> option 6 is that it does everything at once, without need for manual
> intervention. An advantage of combining option 1+3+4 is that it might be
> more intuitive to know in which ranges you should search.
>
>
> 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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