[Wien] Basic question regarding mixing parameter & force optimization

[Tran, Fabien]

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