[ase-users] How to set zero energy at Initial configuration

[Offermans Willem]

Hello Abid,

Please consider the existence of intermediates!

Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 20 Sep 2018, at 14:16, Abid Channa via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

Dear Ask Hjorth,

Thanks for reply. I got your answer. Let discuss in detail, I am working on surface which is definitely PES (Potential energy surface) and I am starting NEB calculation on surface ( I have two relaxed/optimized configurations , every one knows before NEB we have to optimize initial and final positions) , I am generating 10 images by performing NEB calculation in order to calculate minimum energy path (MEP) between these two positions. I am starting from minimum position (means I am at minimum at image one, scientifically other images/sites energies should be bit higher in energy until we reach near steps or kinks then energy should be lower).

But I am getting image2 or image3 energies lower than my starting point . Scientifically it does n't make sense if we are starting from from minimum. I know there is some thing wrong here. sorry for detailed query , may be some one from mailing list exactly catch my query ,,,,,

Best,

_________________________________
                   ABID ALI


University of Iceland.




On Wednesday, September 19, 2018, 2:48:50 PM GMT, Ask Hjorth Larsen <asklarsen at gmail.com<mailto:asklarsen at gmail.com>> wrote:


Dear Abid,

Am Di., 18. Sep. 2018 um 20:00 Uhr schrieb Abid Channa via ase-users
<ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>>:
>
> Hi ASE users,
>
> I am working on NEB calculations, for that usually we set two configurations initial and final, before starting NEB calculations, "how to set zero energy at initial position or in other words "How to set energy of system (at initial configuration) equal to the binding energy of an adatom".
>

Not sure I understand.  You cannot 'set' the energy or other outputs.
Consider subtracting it manually when generating the plot.

Best regards
Ask


> Best,
>
> _________________________________
>                    ABID ALI
>
>
> University of Iceland.

>
>
>
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