[ase-users] EMT-PES Script

[Jens Jørgen Mortensen]

Den 04-01-2018 kl. 15:28 skrev Abid Channa:
> Hey,
>
> Thanks for your reply. Basically my problem is
>
> *" Construct a Potential energy surface (PES) of the Pt(111) probing 
> the surface with Pt atom, i.e. scan the surface with a Pt atom in 
> which x and y coordinates are fixed and only the z coordinate is 
> allowed to relax using EMT potential".*
>
> So, I am finding a script (How to generate array of positions and loop 
> over array, for suppose I am selecting 10 points on surface) for 
> generating a PES of my desired system like fcc, Pt111.
>
> I am very beginner in this field just started my work here.

I've attached a script showing one way to do it that you can play with.

(Please send to the list; re-added list to recipients)


Jens Jørgen

>
> Best,
>
> /___________________________________
> /
> ABID  ALI
>
>
>
>
> ------------------------------------------------------------------------
> *From:* Jens Jørgen Mortensen <jjmo at dtu.dk>
> *To:* Abid Channa <abid_channa04 at yahoo.com>; 
> "ase-users at listserv.fysik.dtu.dk" <ase-users at listserv.fysik.dtu.dk>
> *Sent:* Tuesday, January 2, 2018 1:26 PM
> *Subject:* Re: [ase-users] EMT-PES Script
>
> On 12/25/2017 12:11 PM, Abid Channa via ase-users wrote:
> > Hello ASE users,
> >
> > I am new in this field , I have just followed the tutorials available
> > at ASE site. Now I want to construct Potential Energy Surface of
> >  Pt111 as Pt adatom using EMT.
> >
> > I have already overviewed several research papers related this. But I
> > am searching suitable script for constructing this PES. Any idea about
> > this, suggestions are requested.
>
> Can you be more specific about what kind of PES it is you would like to
> calculate?
>
> Jens Jørgen
>
>
> >
> > Best Regards,
> >
> > /___________________________________
> > /
> > ABID  ALI
> >
> > PhD (Marie Curie-ITN) Fellow
> > Theoretical Chemistry
> > Science Institute, University of Iceland
> > Dunhagi 3, VR-IIl
> > 107 Reykjavik, Iceland
> > Mobile : 003547835935
>
> >
> >
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> > ase-users at listserv.fysik.dtu.dk <mailto:ase-users at listserv.fysik.dtu.dk>
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>
>
>
>

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