On Mon, Oct 15, 2018 at 10:17 AM 丁一凡 <yfding0...@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
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