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 ============================================================= _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ============================================================= Myung-Chul Jung Ph. D student Department of Applied Physics Korea University, Sejong campus 2511 Sejong-ro, Sejong 30019, Republic of Korea =============================================================
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html