Re: [SIESTA-L] How to eliminate or reduce vibration among molecules?

[RCP]

Hi,

I don't know what you mean exactly by "eliminate vibration", but check
the manual for the GeometryConstraints block. For instance, you could
fix individual coordinates, or kill forces, etc.
Regards,

Roberto

On 09/09/2015 12:01 PM, Hongyu Shen wrote:

Dear SIESTA users,

I wonder if the SIESTA can eliminate vibration among molecules like H20
or CO2.Â

I have been tried to fix the x and y position, but it still has huge
vibration among the z direction.Â

So can SIESTA eliminate vibration or reduce it?

Thank you in advance.Â

Yours.Â