[Pw_forum] << Surface calculations setup >>

[Duy Le]

Hi,1. If you cut crystal along (hkl) plan you will have (hkl) surface
2. I don't know if there is such document. Here is how I learned: start with
simple cubic crystal, then from (100) surface, (110) then (111) surface.

Good luck,
D.
On Wed, Sep 2, 2009 at 7:18 AM, I. Camps <i_camps at yahoo.com.br> wrote:

> Dear PWscf users,
>
> I am new to QE and to PWscf.
>
> I would like to know how to set up surface calculations (I read the on-line
> manual, FAQs, examples, etc.).
>
> My questions:
>
> 1-) Is there a formal definition to a surface (in the same way I define a
> crystal with Bravais lattice, space group, etc.) or I have to use a bunch of
> atoms representing the surface?
> 2-) How do I select from the crystal which atoms correspond to a given
> surface?
>
> I will be very grateful if you can indicate me any resource in order to
> learn this.
>
> []s,
>
> Camps
> ___
> Joan Crawford<http://www.brainyquote.com/quotes/authors/j/joan_crawford.html> - "I, Joan Crawford, I believe in the dollar. Everything I earn, I spend."
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>


-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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