[DFTB-Plus-User] Question on NEB / DFTB+

[Reinaldo Pis Diez]

Hi Cedric,

I attach a python script to run a neb job using ASE and dftb+ as
calculator with the reactant and product geometry files. The example is the
umbrella inversion of ammonia. It runs ok and converges after 12 steps with
the following

BFGS:   12 14:37:19      -91.997088        0.095462

Remember you have to define some environment variables before running

export DFTB_COMMAND=/path/to/dftb+
export DFTB_PREFIX=/path/to/SKfiles
export OMP_NUM_THREADS=1

Hope this helps.

Best,

Reinaldo

PD: I'm sorry comments inside the script are in spanish, I hope you can
read them with google translator

El sáb, 25 oct 2025 a las 4:51, Cedric Crespos (<
cedric.crespos at u-bordeaux.fr>) escribió:

> Dear DFTB+ users,
> I'd like to perform NEB calculations with DFTB+ as a calculator and would
> like to know if some of you already such calculation and would like to help
> me by sending me a ASE example code.
> For instance I need to calculate a reaction path for a simple atomic
> adsorption.
> Many thanks for your help.
> Best
> Cedric
>
>
> ----------------------------------------------------------------------------------------------------------------------------
> Dr CEDRIC CRESPOS
> cedric.crespos at u-bordeaux.fr
> Phone: +33 (0)5 40 00 63 10
>
> Institut des Sciences Moléculaires / Groupe de Chimie Theorique
> CNRS UMR 5255 / Universite de Bordeaux
> 351 Cours de la Liberation, F-33405 TALENCE CEDEX - FRANCE
>
> ----------------------------------------------------------------------------------------------------------------------------
> Responsable MASTER CHIMIE     /   UNIVERSITE DE BORDEAUX
>
> ----------------------------------------------------------------------------------------------------------------------------
>
> _______________________________________________
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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>


-- 
Prof Dr Reinaldo Pis Diez
Center of Inorganic Chemistry
Department of Chemistry
National University of La Plata
Argentina
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