[Wien] optics program for DFT+eece calculation

[Peter Blaha]

You should be able to use optics with -eece

However, the way you do spin-polarizd optics is wrong.

Before using   kram, you need to add the spins. (addjoint-updn), see 
optics section of UG.


On 07/15/2018 07:56 AM, Aaron Jung wrote:
> Dear users and developers,
> 
> Hi~
> I am trying to calculate the optical properties with the converged SCF 
> data from DFT+eece.
> My system is metallic.
> The conventional calculation process is
> x lapw2 -fermi -up
> x lapw2 -fermi -dn
> 
> edit case.inop
> x optic -up; x optic -dn
> 
> edit case.injoint (option :6)
> x joint -up; x joint -dn
> 
> edit case.injoint (option :4)
> x joint -up; x joint -dn
> 
> edit case.inkram
> x kram -up; x kram -dn
> 
> So,
> my question is
> first, can I calculate the optical properties for DFT+eece using OTICS 
> program?
> second, If yes, should I need another option for above process?
> 
> My electronic structure and optical conductivity are attached.
> 
> Thanks for you interest.
> Myung-Chul.
> 
> 
> band
> https://drive.google.com/file/d/1oRA-qI1WpFSDDXCqNq_uN9egPIeWTbEZ/view?usp=sharing
> 
> optical conductivity
> https://drive.google.com/file/d/11bn1UMpwvI_rFxexQMf6kyeAnhSQzcXx/view?usp=sharing
> 
> =============================================================
> 
> Myung-Chul Jung
> 
> Ph. D student
> 
> Department of Applied Physics
> 
> Korea University, Sejong campus
> 
> 2511 Sejong-ro, Sejong
> 
> 30019, Republic of Korea
> 
> =============================================================
> 
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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