[Wien] Fwd: Question regarding volume optimization

[shamik chakrabarti]

---------- Forwarded message ----------
From: shamik chakrabarti <shamikphy at gmail.com>
Date: Wed, Jun 19, 2013 at 6:51 PM
Subject: Re: [Wien] Question regarding volume optimization
To: Shamik Chakrabarti <shamikiitkgp at gmail.com>


Dear Stefan Cottenier Sir,

      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?

(2) Is this 3D case is a better option for orthorhombic lattice than
variation of volume, c/a and then b/a successively?

Looking forward to your response. Thanks in advance.

with regards,



On Wed, Jun 19, 2013 at 4:50 PM, shamik chakrabarti <shamikphy at gmail.com>wrote:

>
>
> ---------- Forwarded message ----------
> From: shamik chakrabarti <shamikphy at gmail.com>
> Date: Wed, Jun 19, 2013 at 4:50 PM
> Subject: Re: [Wien] Question regarding volume optimization
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
>
> 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
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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