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Date: 2017/02/25 18:05
Name: amer   <>

Dear all

MD.Opt.EveryDIIS is not explained in manual. what is a reasonable value for this parameter in medium system(60 atoms)?
thanks in advance
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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.

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