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
> 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:
Sorry for the bad English. It should
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 no
> 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 also use TETRA with a value of 101.0 in
> case.in2c
>
>>(run_lapw) options: -so -s lapw1 -e lcore -p
> Thu Oct 14 21:44:00 MDT 201
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 FER
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, an
Dear Peter,
One more followup ---
If I put the case.symmat (from my procedure) and case.symmatup (from the tricks
in the UG) data
together into a 3D plot. The difference is actually not dramatic.
Thanks,
Jianxin
On Oct 19, 2010, at 10:02 AM, Jian-Xin Zhu wrote:
> Dear Peter,
>
> As a
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