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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