[Wien] Basic question regarding mixing parameter & force optimization

[Laurence Marks]

NEWT is obsolete.

Also, as I said before, unfortunately Fabien's answer iwas not really
right. 🤓

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Wed, Oct 6, 2021, 2:32 AM shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Prof. Tran,
>
>                      Sorry to bother you again. What about changing PORT
> to NEWT/NEW1 for force convergence?
>
> with regards,
>
> On Wed, 6 Oct 2021 at 12:57, shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Dear Prof. Tran,
>>
>>                 Thank you for your reply. It removes my confusion :)
>>
>> On Wed, 6 Oct 2021 at 12:50, Tran, Fabien <fabien.tran at tuwien.ac.at>
>> wrote:
>>
>>> 0.01 should in principle leads to slower convergence, except of course
>>> if 0.2 is too large and does not allow for convergence at all.
>>>
>>> If the convergence can be achieved properly with 0.2 and 0.01, then the
>>> results should be identical.
>>>
>>> ________________________________________
>>> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>>> shamik chakrabarti <shamik15041981 at gmail.com>
>>> Sent: Wednesday, October 6, 2021 8:29 AM
>>> To: A Mailing list for WIEN2k users
>>> Subject: [Wien] Basic question regarding mixing parameter & force
>>> optimization
>>>
>>> Dear Wien2k users,
>>>
>>>                          I have few questions regarding mixing
>>> parameters & force optimization
>>> (1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
>>> convergence will come slowly?
>>> (2) Whether it will be accurate?
>>> (3) If we do not get force convergence with PORT should we go for
>>> NEWT/NEW1?
>>>
>>> Any response will be eagerly awaited.
>>>
>>> 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!AeH8ocuBlj6QnBeXz1yjLTXMMMVGavZsN8yjUCEhdnkdHVA_SY5PHr52gUxZHAItMn3_6w$>
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AeH8ocuBlj6QnBeXz1yjLTXMMMVGavZsN8yjUCEhdnkdHVA_SY5PHr52gUxZHAJ5ciM8zw$>
>>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>
>
> --
> 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
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AeH8ocuBlj6QnBeXz1yjLTXMMMVGavZsN8yjUCEhdnkdHVA_SY5PHr52gUxZHAItMn3_6w$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AeH8ocuBlj6QnBeXz1yjLTXMMMVGavZsN8yjUCEhdnkdHVA_SY5PHr52gUxZHAJ5ciM8zw$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20211006/97af8145/attachment.htm>