Thanks a lot Giuseppe Mattioli How can I be so ignorant? I did not notice the energies at all. Now I am checking it!! Thank you Manjusha IIT Kanpur Kanpur
> > Dear Manjusha > > activation energy (->) = 0.000000 eV > activation energy (<-) = 0.000000 eV > > image energy (eV) error (eV/A) frozen > > 1 -64917.3691663 3.118784 T > 2 -64919.6863336 2.357326 F > 3 -64918.3306026 3.752568 F > 4 -64918.3307659 3.754808 F > 5 -64919.6865281 2.355640 F > 6 -64917.3691661 3.119165 T > > path length = 7.684 bohr > inter-image distance = 1.537 bohr > > It seems that your first and last images are not potential energy > minima. Try to optimize their geometry and check if, after > optimization, they are still what you expect. Then perform the neb > calculation. > HTH > Giueppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting manchugh at iitk.ac.in: > >> Dear all >> >> I am doing NEB calculation to find the MEP between two states using >> version neb-5.0.2. First, I want to get the path trajectory using no-CI >> and after 10-15 iterations, if the path trajectory is stabilized, I will >> use CI. But after 2nd iteration in my no-CI calculation, I am getting >> zero >> activation energy. My system is Ga terminated surface of GaN(0001) and >> one >> N atom is diffusing from one fcc site to another for which I am >> calculating MEP. >> Input and output files are attached. (The output is not complete since >> job >> is still running). Can anyone clarify why activation energy is zero? >> >> Thank you for your time >> Manjusha >> IIT Kanpur >> India > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ??gaux en droits. Les distinctions sociales > ne peuvent ??tre fond??es que sur l'utilit?? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert??, > la propri??t??, la s??ret?? et la r??sistance ?? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Manjusha Research Scholar C/O Dr. Madhav Ranganathan Department of Chemistry Indian Institute of Technology,Kanpur U.P., India 208016 Lab-SL302 ph:+91-512-259 6539
