[Pw_forum] vc-md question

[Paolo Giannozzi]

On Monday 30 January 2006 15:46, Miguel Martínez Canales wrote:

> I misunderstood that if_pos only applied to neb  and smd runs.

it was the documentation that was actually misleading 

> What puzzles me is that, after using the last vc-md coordinates 
> in a re-run, it still doesn't finish in 50 iterations. If I repeat the
> process it will happen again.

I think that there is presently no check on convergence, so if you 
keep sending jobs, it will keep running. Does it converge or not?
By the way, there is also a 'vc-relax' option that is supposed to 
perform structural optimization. I am not sure if vc-md can
actually do damped dynamics

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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