[DFTB-Plus-User] saddle point

[Ali Sadeghi]

Dear Krishna and Riccardo,

Thanks for your help. Now, I can do a geometry relaxation within ASE by
calling DFTB+. I've not tried the NEB tool but I guess it should also work
fine.

Thanks again,
Ali.



On Thu, Jan 9, 2014 at 5:06 PM, Riccardo Petraglia <
riccardo.petraglia at epfl.ch> wrote:

>  Hello,
>
> I am trying it right now... :)
>
> For me it seem to work properly.
>
> This is my input:
>
> from ase.calculators.dftb import Dftb
> from ase import Atoms
> from ase.optimize import QuasiNewton
> from ase.data.molecules import molecule
> from ase.io import write
>
>
> test = molecule('H2O')
>
> test.set_calculator(Dftb(label='h2o',atoms=test,
> Hamiltonian_SCC = 'YES',
> Hamiltonian_MaxAngularMomentum_ = '',
> Hamiltonian_MaxAngularMomentum_O = '"p"',
> Hamiltonian_MaxAngularMomentum_H = '"s"',
> Hamiltonian_MaxSCCIterations = 1000,
> Hamiltonian_ThirdOrderFull = 'YES',
> Hamiltonian_HubbardDerivs_ = '',
> Hamiltonian_HubbardDerivs_O = '-0.1575',
> Hamiltonian_HubbardDerivs_H = '-0.07',
> ))
>
> print test.get_potential_energy()
> print test.get_forces()
>
> and I get as energy -110.538574953.
>
> I downloaded the source version of the ASE package and I installed it
> manually. I am using debian wheezy and there is an old version of ASE
> available from the package manager but it does not work properly with
> DFTB+. I noticed that you get errors like yours when the computation does
> not finish well. It could also be due to a wrong settings of the required
> variables (I noticed that you need to put a "/" at the end of the paths).
>
> I hope to be useful,
> Riccardo
>
>
>  On 01/04/2014 04:20 AM, ali sadeghi wrote:
>
> 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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> >
> >
> >
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