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

[Cedric Crespos]

Hi Reinaldo, 
thanks a lot for your help. 
I can read Spanish, no problem. 
That's gonna help for sure. 
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 
---------------------------------------------------------------------------------------------------------------------------- 



De: "Reinaldo Pis Diez" <reinaldo.pisdiez at gmail.com> 
À: "User list for DFTB+ related questions" <dftb-plus-user at mailman.zfn.uni-bremen.de> 
Cc: "Cedric Crespos" <cedric.crespos at u-bordeaux.fr> 
Envoyé: Lundi 27 Octobre 2025 15:49:16 
Objet: Re: [DFTB-Plus-User] Question on NEB / DFTB+ 

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 (< [ mailto:cedric.crespos at u-bordeaux.fr | 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 
[ mailto:cedric.crespos at u-bordeaux.fr | 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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-- 
Prof Dr Reinaldo Pis Diez 
Center of Inorganic Chemistry 
Department of Chemistry 
National University of La Plata 
Argentina 

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