[DFTB-Plus-User] saddle point

[Riccardo Petraglia]

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 
> <mailto: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 <mailto:ali.sadeqi at gmail.com>>
> > To: User list for DFTB+ related questions 
> <dftb-plus-user at dftb-plus.info <mailto: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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