[Wien] query regarding c/a optimization curve

[Laurence Marks]

3 more points if well chosen -- 5-10 times more is way too many.

Save the electrons!

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Sep 30, 2020, 05:35 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Tomas,
>
>  .  .  .  .  .  .  .  Thank you so much for your reply. I would try that.
> Thanks once again.
>
> With regards,
>
> On Wed, Sep 30, 2020, 14:31 Tomas Kana <kana at seznam.cz> wrote:
>
>> Dear Shamik,
>>
>> I think you have very few calculated points.
>> five or ten times more calculated points would be OK.
>> Namely I would calculate some points close to the
>> minimum of the fitted polynomial.
>> Regards
>> Tomas
>>
>> Dear Wien2k users,
>>
>>                         We are ruining a simulation of a compound having
>> an orthorhombic structure for Na ion battery application. After c/a
>> optimization we get a curve as attached in this mail. Our query is whether
>> this type of curve is alright & we have to take the minima for further
>> calculation, or the curve has appeared due to having some unfeasible
>> structure/ wrong calculation.
>>
>>
>>   Any response in this regard is highly appreciated. Thanks in advance.
>>
>>
>> with regards,
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>>
>> Wien mailing list
>>
>> Wien at zeus.theochem.tuwien.ac.at
>>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY_CDKLqjDmhPUehmXe3gUEENtSosLgKyQwtZBVTcvnn2tSyIT6ZaN0Piki_nSDC4_5BJg$>
>>
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY_CDKLqjDmhPUehmXe3gUEENtSosLgKyQwtZBVTcvnn2tSyIT6ZaN0Piki_nSB2_v_SkQ$>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY_CDKLqjDmhPUehmXe3gUEENtSosLgKyQwtZBVTcvnn2tSyIT6ZaN0Piki_nSDC4_5BJg$>
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY_CDKLqjDmhPUehmXe3gUEENtSosLgKyQwtZBVTcvnn2tSyIT6ZaN0Piki_nSB2_v_SkQ$>
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY_CDKLqjDmhPUehmXe3gUEENtSosLgKyQwtZBVTcvnn2tSyIT6ZaN0Piki_nSDC4_5BJg$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY_CDKLqjDmhPUehmXe3gUEENtSosLgKyQwtZBVTcvnn2tSyIT6ZaN0Piki_nSB2_v_SkQ$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200930/37fb7c71/attachment.htm>