Dear Prof. Marks,
Thank you for your explanations Sir. Comments
are very informative.
with regards,
On Wed, 6 Oct 2021 at 18:30, Laurence Marks
wrote:
> Some mixer and optimization comments, to clarify.
>
> 99.999% of cases where there are convergence problems are du
Some mixer and optimization comments, to clarify.
99.999% of cases where there are convergence problems are due to:
1) Inappropriate physics. A bad model does not have to have a fixed-point
solution, that is there may be no converged solution. (Nothing says there
has to be.)
2) Inappropriate num
us.theochem.tuwien.ac.at>>
on behalf of shamik chakrabarti
mailto:shamik15041...@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,
_
>>> From: Wien on behalf of
>>> shamik chakrabarti
>>> Sent: Wednesday, October 6, 2021 8:29 AM
>>> To: A Mailing list for WIEN2k users
>>> Subject: [Wien] Basic question regarding mixing parameter & force
>>> o
gt; 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
0.01, then the
>> results should be identical.
>>
>>
>> From: Wien on behalf of shamik
>> chakrabarti
>> Sent: Wednesday, October 6, 2021 8:29 AM
>> To: A Mailing list for WIEN2k users
>> Subject: [Wi
> 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, whe
behalf of shamik
chakrabarti
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 opti
I am 200% certain that these questions arise because Wien2k is not giving
you the result you think it should. I am 2000% certain it is not converging
because you have made mistakes. You must check that you have a valid
calculation.
On Wed, Oct 6 wrote:
> Dear Wien2k users,
>
>
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
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