During the SCF calculation, it is possible to change the following parameters for the SCF mixing:
scf.maxIter scf.Min.Mixing.Weight scf.Max.Mixing.Weight scf.Kerker.factor scf.Mixing.StartPulayFor example, when you specify the following two keywords in your input file as
System.CurrrentDirectory ./ # default=./ System.Name c60then make a file whose name is c60_SCF_keywords in the directory ./, and write in it as
scf.maxIter 100 scf.Min.Mixing.Weight 0.01 scf.Max.Mixing.Weight 0.10 scf.Kerker.factor 10.0 scf.Mixing.StartPulay 30OpenMX will try to read the file, c60_SCF_keywords, at every SCF step, and show the following message in the standard output, if the file is successfully read by OpenMX.
The keywords for SCF iteration are renewed by ./c60_SCF_keywords.Also, if a minus value is given for the keyword, scf.maxIter, then OpenMX will be terminated. The on-the-fly control of SCF mixing parameters may be useful when large-scale calculations are performed.