[ase-users] Query for generating slabs for compounds

[Asif Iqbal]

Dear Glen,

I have used ase scripts for generating slabs of different orientations. Now,
I have to create more complex like ZnO(0001) and YBCO (superconductor
compounds) surface but I cannot do that when I follow the example mentioned
on the page it does not generate the hexagonal surface or other and there is
no option for size like 2*2*6, the size of the supercell.

The steps I know, first to generate to define the atoms position in the unit
cell then invoke the surface compounds to generate the corresponding slab of
particular plane.

Can you give some example where it has been done before if there is option
in ase for generating advance surface. Below is the script attached I have
written but it is not working.

Regards,
Asif Iqbal BHATTI

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Today's Topics:

   1. Re: query for generating surfaces on ASE (Glen Jenness)


----------------------------------------------------------------------

Message: 1
Date: Mon, 2 Jun 2014 11:13:25 -0400
From: Glen Jenness <glenjenness at gmail.com>
To: Asif Iqbal <bhatti.asif.iqbal at gmail.com>
Cc: ase <ase-users at listserv.fysik.dtu.dk>
Subject: Re: [ase-users] query for generating surfaces on ASE
Message-ID:
	<CAHrrQpoHi0uC0xQ8rRECVnpzdxRz6hYs=b9xAkAGaBp-4MoWnA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Asif,
I am not 100% sure, but this sounds like an issue with how some visualizers
handle and display the PBC's --- some programs like to show atoms from a
neighboring unit cell (VESTA I know does this).  Have you tried visualizing
in either the ASE-gui or VMD, which doesn't do this?

Can you send a sample script so we have a clearer idea of your problem?

Thanks!

Glen


On Mon, Jun 2, 2014 at 4:27 AM, Asif Iqbal <bhatti.asif.iqbal at gmail.com>
wrote:

> Hello,
>
>
>
> I would like to know about the surfaces. When I try to generate 
> surface like Pt(111) some of the atoms are outside the unit cell. Why is
that?
>
>
>
> Then I have to verify through VESTA or if I am running calculation on 
> VASP then I use p4vasp but p4vasp clearly shows atoms outside the 
> supercell whereas, VESTA doesn?t shows is this a problem if I have to 
> run some calculation on VASP. I?ll be obliged for your response.
>
>
>
>
>
> Is there any option in ASE for rotating the surface layer on top of 
> another surface graphically because I have use only the GUI interface 
> so far.
>
>
>
> Regards,
>
> Asif Iqbal BHATTI
>
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
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--
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI) University of Delaware
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