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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