You would select atoms by fractional coordinates:
select fx = 1
select fy = 1
select fz = 1
etc. Also, you could use miller planes
select within(hkl, {1 0 0})
On Thu, Mar 19, 2015 at 8:25 AM, Jing Xie <[email protected]> wrote:
> Dear all,
>
> How could I select crystal atoms that belong to a certain face? There are
> six faces in the unit cell, how can I specify atoms in a certain face?
>
> Thanks.
>
> Jing
>
>
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St. Olaf College
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conversation now. http://goparallel.sourceforge.net/
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