[Wien] optical properties calculations?

2010-10-14 Thread Jian-Xin Zhu
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

[Wien] optical properties calculations?

2010-10-15 Thread Peter Blaha
> 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

[Wien] optical properties calculations?

2010-10-15 Thread Jian-Xin Zhu
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

[Wien] optical properties calculations?

2010-10-18 Thread Peter Blaha
> 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

[Wien] optical properties calculations?

2010-10-18 Thread Jian-Xin Zhu
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

[Wien] optical properties calculations?

2010-10-19 Thread Jian-Xin Zhu
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

[Wien] optical properties calculations?

2010-10-19 Thread Jian-Xin Zhu
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