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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