Hi Yasin,
On Thu, Apr 13, 2023 at 7:20 AM Yasin Deep <yasind...@gmail.com> wrote:
> Dear All,
>
> I want to calculate bond lengths of the SrFe2As2 parent compound for E//ab
> and E//c polarization with stand-alone atoms pack of the Demeter. How can I
> calculate bond lengths for these two different polarizations? There is a
> panel for polarization vector I guess that panel I should adjust. I should
> put (0,0,1) for E//c and E//ab (1,1,0) is this correct? What should I put
> let's say for 30 degrees of polarization? Thank you in advance,
>
The bond lengths won't depend on the polarization, of course, though the
interaction of that crystal with X-rays will.
Setting the polarization vector as with
POLARIZATION 0 0 1
would put the polarization vector (not the electric field) along the `c`
axis, and
POLARIZATION 1 1 0
will put it at 45 degrees (tau/8) between the `a` and `b` axes.
If I'm not mistaken, put it at 30 degrees (tau/12) from the "a" axis toward
the "c" axis you would say
POLARIZATION 0.866 0.000 0.500
Hopefully, someone will correct me if that is not correct ;).
> Dr. Yasin HACISALIHOGLU
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--
--Matt Newville <newville at cars.uchicago.edu> 630-327-7411
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