Dear Gavin Thank you very much for your prompt response. What I understood is 1. run init_lapw 2. add case inorb and case.indm files with format as (I have two magnetic ions Co)
================== case.inorb ===================== 3 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 0. 0. 1. direction ============================================== ================== case.indm ===================== -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index ============================================== 3. use the command runsp_lapw -p -orb -cc 0.0001 -ec 0.0001 Am I right? Can we apply B_ext at some angle say 32 degree with [100]? On Fri, Sep 4, 2015 at 12:27 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > To apply external magnetic field Bext inside atomic sphere [1-3] and > control its direction, see the section "Input for interaction with Bext > (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2 > usersguide [4]. > > [1] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html > [2] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html > [3] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html > [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf > > P.S. The image in your email that I received was broken (missing). > > On 9/3/2015 2:06 PM, Muhammad Sajjad wrote: > >> Dear user >> I am interested to check how electric field gradient behaves when >> external magnetic field is applied. My question is how can we apply >> magnetic field in wien2k? I remember in soc calculation my choose some >> magnetisation direction in case.inrob file. Is it magnetic field or what? >> Can we apply magnetic field at some angle say H is making an angle of 32 >> degree with (100) axis as showmen below? >> >> Thank you >> M. Sajjad >> KAUST, KSA. >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> > _______________________________________________ > 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 > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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