Hi Yasin,
On Thu, Apr 13, 2023 at 7:20 AM Yasin Deep
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 ;).
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