[Wien] Basic question regarding mixing parameter & force optimization

[shamik chakrabarti]

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
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>>
>
>
> --
> 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
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