[Wien] optics program for DFT+eece calculation

[Aaron Jung]

Thank you very much, Blaha.

It is helpful for me.



I have another question.

How to plot the Fermi surface of DFT+eece result?


For with SOC,

outputso file should be changed to output1up file.


For DFT+eece,

is there any file to change the file name?



Thanks,

Myung-Chul





>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

--------------------------------------------------------------------------

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

Phone: +43-1-58801-165300             FAX: +43-1-58801-165982

Email: bl... at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at

WWW:   http://www.imc.tuwien.ac.at/TC_Blaha

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=============================================================

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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