| Re: MD.Opt.EveryDIIS ( No.1 )|
- Date: 2017/02/26 13:20
- Name: Naoya Yamaguchi
'MD.Opt.EveryDIIS' is a keyword to alternately switch a steepest descent scheme ('Opt') and a scheme based on quasi Newton methods ('EF', 'BFGS', 'RF', and 'DIIS').
The geometry optimization scheme is switched every the number of steps that is specified as a value for 'MD.Opt.EveryDIIS'.
The default value for 'MD.Opt.EveryDIIS' is 200.
However, you can disregard it if 'MD.type' is set to 'Opt'.
In my experience, the default value is adequate.