[CPMD-list] effect of fictitious electron mass

Wed Apr 23 11:08:13 CET 2008

Dear Y A Y
what do you intend to do? To my knowledge EMASS does not affect a GEOMETRY
OPtimization neither a wavefunction optimization
Cheers
MFP

On Wed, 23 Apr 2008, Yun-an Yan wrote:

>
> Dear all,
>
> I use the default value for Fictitious Electron Mass (EMASS)
> to optimize a system with Gromacs/CPMM. Later on I change
> the value to 800 a.u. instead of 400 a.u. but got the same energy.
> I am confused. EMASS should have some effects, shouldn't it?
>
> Thank you so much for your consideration.
>
> Best wishes,
> Yun-an Yan
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