[ase-users] How to construct Stepped/Kink surfaces in ASE

[Abid Channa]

 Hi Dr. Steen,
First of all apologies for late response. Thanks for sharing scripts for Kinked/stepped surfaces but it seems inconsistent and non periodic. I am not sure how you are taking kinked surfaces. For kinked surfaces, I have few things in mind and must describe in script like terrace widths(upper/lower), stepped type(A(100) and B(111)) and kink repeatation means after how much atoms kink will reproduce itself, this seems periodic surface,,, may be I am not getting your script completely.
For me , I am using ATK software for constructing kink surfaces and converting those coordinates into ASE formate by using  ase.io module. It makes my life more easy but I am very excited to do things in more convenient way using ASE modules/package.
Any way , bundle of thanks for your responses and sharing your ideas.
Best,




_________________________________
                    ABID ALI                    
PhD (Marie Curie-ITN) FellowTheoretical Chemistry           
Dunhagi 3, VR-II1, Science Institute, 107 Reykjavik University of Iceland.Mobile : +3547835935
 

    On Tuesday, June 19, 2018, 11:49:13 AM GMT, Steen Lysgaard <stly at dtu.dk> wrote:  
 
 
Hi Abid,




here are some scripts I have used to create kinked steps.




Best regards,

Steen
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Jens Jørgen Mortensen via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Tuesday, June 19, 2018 8:48:08 AM
To: Abid Channa; Ase-users
Subject: Re: [ase-users] How to construct Stepped/Kink surfaces in ASE Den 17-05-2018 kl. 12:44 skrev Abid Channa:

Hi ASE users,
Is there any easy way to construct stepped/kink surfaces with ASE. I am not finding anymaterial/link for these surfaces.

Maybe use the surface() function:

    https://wiki.fysik.dtu.dk/ase/ase/build/surface.html#create-specific-non-common-surfaces



Can we use different software like Quantum wise etc for these surfaces and then use those coordinates inASE .?

Yes, if you can export the coordinates to something ASE can read then that should work.

    https://wiki.fysik.dtu.dk/ase/ase/io/io.html

Jens Jørgen



Your suggestions will be highly appreciated . Thanks in advance.
Best,
Abid  Ali

___________________________________
          
                ABID  ALI 
        University of Iceland



  
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