Dear Peter,
As a followup ---
I did a comparison study on a case of non-spin-polarized spin-orbit coupling
with my procedure and the tricks in the UG.
With my procedure,
x lapw1 -p
x lapwso -p
x lapw2 -c -so -p
x opticc -so -p
x joint
x kram
The results (case.symmat, case.outputjoint,
Dear Peter,
Thanks for the clarification.
I put in some further comments below.
On Oct 17, 2010, at 11:55 PM, Peter Blaha wrote:
For the cases of non-spinpolarized spin-orbit coupling, I can also take the
following procedure to do the calculations ---
First change TOT to FERMI and
Dear Peter,
Thank you very much for the clarification. I have some comments below
and your further inputs are greatly appreciated.
On Oct 14, 2010, at 11:44 PM, Peter Blaha wrote:
In the UG, page 147, I notice the following for the optical properties
calculations
In cases of
Dear Peter and Respectful Wien Users,
1/
In the UG, page 147, I notice the following for the optical properties
calculations
In cases of non-spinpolarized calculations WITHOUT inversion symmetry
AND spin-orbit coupling,
one must do some tricks and ?mimick? a spinpolarized calculation:
I
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