[DFTB-Plus-User] saddle point

[ali sadeghi]

Dear Krishna Mohan,

Thanks for your response. It is a good idea! The NEB example works fine
with the  with the EMT calculator, but not with DFTB+. Even the given
example (i.e. geometry optimization) does not work in my case because
self.atoms.get_forces() fails.

Did you (or any body else) try ASE using the  DFTB+ calculator?

Best,
Ali





On Thu, Jan 2, 2014 at 7:34 AM, Krishna Mohan G.P. <gpkmohan at yahoo.com>
wrote:
>
> Dear Ali,
>
> By using ASE [from https://wiki.fysik.dtu.dk/ase/] you can find
Transition state.
> Once I tried it and it performed good enough...
>
> best
>
> Krishna Mohan G P
>
> ________________________________
> From: ali sadeghi <ali.sadeqi at gmail.com>
> To: User list for DFTB+ related questions <dftb-plus-user at dftb-plus.info>
> Sent: Friday, December 27, 2013 2:47 AM
> Subject: [DFTB-Plus-User] saddle point
>
> Dear All,
>
> I'm wondering if there is an implementation for a saddle point search.
>
> Thanks in advance,
> Ali Sadeghi
>
>
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