[Wien] Is EMCD calculation possible using Wien2k ?
Dear Prof. Blaha and wien2k users, In userguide and in forum it is described that optic program can be used for XMCD calculation. Could anyone please tell me if EMCD calculation is possible in wien2k. The only difference between XMCD and EMCD is instead of x-ray in XMCD we need to use electron in EMCD. As it is possible to get EELS from telnes3 program. Can it be used for EMCD spectra determination using wien2k. Thanking you . Santu Baidya ___ 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
Re: [Wien] running PBEsol
Yes, it's enough to choose PBEsol during init_lapw. The important is that the correct potential is selected in case.in0 (first line). On Mon, 25 May 2015, Seyyed Amir Abbas Emami wrote: Dear wien2k users I am using WIEN2k_12.1. I want to use PBEsol potential in my calculation. As i know, some potential approximation in WIEN2K require prerequisites (i.e. mBJLDA).Now choosing only the PBEsol option in LSTART is sufficient and don't require any further steps. Thank you in advance ___ 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
Re: [Wien] Is EMCD calculation possible using Wien2k ?
EMCD calculations have been done using WIEN2k [1, 2]. [1] http://arxiv.org/abs/0704.1407v1 [2] http://www.chiraltem.physics.at/Workshop2_Rusz.pdf On 5/25/2015 1:53 AM, Santu Baidya wrote: Dear Prof. Blaha and wien2k users, In userguide and in forum it is described that optic program can be used for XMCD calculation. Could anyone please tell me if EMCD calculation is possible in wien2k. The only difference between XMCD and EMCD is instead of x-ray in XMCD we need to use electron in EMCD. As it is possible to get EELS from telnes3 program. Can it be used for EMCD spectra determination using wien2k. Thanking you . Santu Baidya ___ 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
