Dear Wayne,
thank you very much for your enlightening answer!
Best regards,
Andrea
Dear Andrea,
To convert the atomic positions, use the following equations (starred
positions are in the P21/c setting)
a* = c
b* = b
c* = a+b
To convert the unit cell,Â
A* = C
B* = B
C* = sqrt{[Ccos(90-beta)]^2+[A-Csin(90-beta)]^2}
beta* = 90 - cos-1[Ccos(90-beta)/C*] where cos-1 is the inverse cosine
function
If you have problems, please double check my geometry for converting the
unit cell parameters.
Sincerely,
Wayne
On Fri, Dec 5, 2014 at 9:04 AM, wrote:
Dear Gordon,
thank you for your reply.
I tried to use the space group P1,
but the resulting local structure around the absorber atoms
is completely different from that expected.
Andrea
HI Andrea,
My suggestion, if you know where all the atoms are in the unit cell, is to
use
space group P1. It may be tedious and brute force in nature, but you won't
have
to worry about origin choices or non-standard space groups. You will still
know
which atoms are equivalent and can pick an appropriate one as your target
atom.
regards,
Robert
On Fri, Dec 5, 2014 at 8:07 AM, Sanson Andrea wrote:
Dear all
does anyone know if is it possible to create with ATOMS
the non-standard space group P 21/n ?
Space group keywords are listed at the atoms website
http://iffwww.iff.kfa-juelich.de/icp/atoms/atoms.sgml-7.html#ss7.4
but no keyword for P 21/n group is available.
Thanks for any suggestion.
Best regards,
AS
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Wayne Lukens
Staff Scientist
Lawrence Berkeley National Lab
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