print {cell=555}.xyz.all
print {cell=555}.fxyz.all
print {cell=555}.uxyz.all
this somewhat depends upon your definition of "in" the unit cell. The above
will duplicate atoms that are on faces, giving coordinates for both faces.
(Provided the file has been loaded with {1 1 1} or "packed" options to the
LOAD command. The LABEL() function provides more flexibility:
print {cell=555}.label("%i %a %[fxyz]")
1 Na 0.00 0.00 0.00
2 Cl 0.50 0.50 0.50
3 Na 0.00 0.50 0.50
4 Cl 0.50 0.00 0.00
5 Na 0.50 0.00 0.50
...
Note that these can also be assigned to variables:
x= {cell=555}.label("%i %a %[fxyz]")
and broken into lines:
xarray = {cell=555}.fxyz.all
so that they can be manipulated:
print xarray[1]
print xarray[2]
etc.
Bob Hanson
On Fri, Sep 25, 2009 at 5:54 AM, Bernhard Seiser <
[email protected]> wrote:
> Dear Angel,that would be amazing if you could help me there. It is
> becoming really annoying!
> Please let me know when you know how to do it!
> Thanks for your help!!
> Alll the best,
> Bernhard
>
> 2009/9/25 Angel Herráez <[email protected]>
>
> Hi Bernhard
>>
>> I'm not sure about the precise syntax, but there must be something like
>>
>> print {selected}.xyz
>>
>> Hmmmm..., no, that prints the coords of the center of the selected set.
>> I know there is a way
>>
>>
>>
>>
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>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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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