Hi Bob,
Thanks so much for the reply. Is there something like " select within(hkl,
{1,0,0}, {0,1,0}, {0,0,1}); " if I want to select atoms in these three
faces?
Jing
On Thu, Mar 19, 2015 at 11:25 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> 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 <sandie.b...@gmail.com> 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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>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Department of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
>
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conversation now. http://goparallel.sourceforge.net/
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