Dear Wien2k users,
In some calculations, I have noticed that
while MSR1 is failing to achieve convergence we are getting fine
convergence by using PRATT. However, I am reaching the final convergence by
using MSR1. Is this process correct?
I have another query, to change the scheme from MSR1 to PRATT or PRATT to
MSR1 should I need to stop the calculation & edit case.inm or we can change
it during the running of SCF cycle.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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