[Wien] How to obtain ELNES simulation results consistent with experiments ?

[Laurence Marks]

On Mon, Oct 15, 2018 at 10:17 AM 丁一凡 <yfding0375 at foxmail.com> wrote:

> Respected Prof. Marks ,
>
> Thank you so much for your reply.
>
> 'One way to minimize the effect is to tilt off the zone axis to a
> pseudo-kinematical condition', does this mean I need to change the angle a
> little bit? For example, change from
> ORIENTATION SENSITIVE
> 0.0 0.0 0.0
> to
> ORIENTATION SENSITIVE
> 0.0 0.0 0.1
> for minimizing dynamical diffraction effects. Am I correct?
>
> No, you are not correct. You have to tilt off the zone axis in the
microscope.  There is nothing you can do in the DFT.

> Another question, when I set 1/2 core hole in the labelled oxygen atom 1s
> state in case.inc file,
> i.e.
> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,1.5 (
> N,KAPPA,OCCUP)
>
> Then, do I need to set -0.5 in the case.inm file ?
>
> You would set 1,-1,1               ( N,KAPPA,OCCUP) in case.incup, and
copy the normal case.inc to case.incdn for a spin-polarized calculation.
For non-spin polarized  you would put 1,-1,1.5               (
N,KAPPA,OCCUP)

> With kind regards.
>
> yfding
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181015/c56b816a/attachment.html>