[Wien] Optical propertity problem

[Peter Blaha]

Hi,

First of all, please read the UG (section optic). 
Optic + SO (without inversion) requires some more complicated stuff,
since spin-up/dn are no longer seperable.

Second, the problem "mat_diag" vs. "outmat" indicates that you are using an
old (and "mixed?) WIEN2k version. We have changed the file names some time ago.
 

> WienDear Wien users,
>  I am struggling to conduct the optic properties calculation. The following is the procedure I took: I selected a simple example (8 atoms): zinc-blende CdTe with inversion symmetry. 
> 1: regualr SCF:  run_lapw; 
> 2. initso_lapw to run: run_lapw -so (-cc 10-5);
> 3. x kgen to increase the k number to 1300 and edit in2c to insert FERMI; 
> 4. edit inop;
> 6. execute: run_lapw -so -s lapw1 -e lcore;
> 7. x opticc [a8]Cso.
> then the optics generate case.mat_diag instead of case.outmat. I have tried less complexed sysytem containing only 2 atoms, but ontained the same results. Why such a situation occurs ? Could you will give me some advice? Thank you very much.
>  
> Sincerely     
> H. Duan
> National Laboratory for Infrared Physics
> Shanghai Institute of Technical Physics
> Chinese Academy of Sciences
> 500 Yutian Road
> Shanghai 200083
> P.R.China.
> duanhe at mail.sitp.ac.cn
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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