[Wien] Bethe-Salpeter Equition
Dear Prof. Blaha and Wien2k users My name is Chikashi Suzuki, from Japan Atomic Energy Agency. I am running wien version WIEN2k 10.1. I have tried to caclulate Cs M4,5 Xay absoprtion spectra of Cs compound. Cs M4,5 XANES of CsCl is well reproduced in case where the core hole is 0.6 (not 1.0), though I cannot find this reason. I found some studies where XANES spectra are well-repsoduced using Bethe-Salpeter Equition with Wien2k code. However, I cannot find how to calculate XANES spectra using Bethe-Salpeter Equition with Wien2k code. (For example, what input file to use, and what to write in the input file) What should I do in order to calculate XANES spectra using Bethe-Salpeter Equition with Wien2k code. Sincerely yours *** Dr. Chikashi Suzuki Research Group for Accident Progression Analysis Nuclear Science and Engineering Center Japan Atomic Energy Agency Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan Tel: +81-29-282-5386 E-mail：suzuki.chika...@jaea.go.jp *** ___ 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
[Wien] Spin-orbit interaction
Dear Prof. Blaha and Wien2k users In standard Wien2k this is collinear. However, we also have a noncollinear version WIENNCM (see www.wien2k.at; reg_user section) My name is Chikashi Suzuki, from Japan Atomic Energy Agency. I am running wien version WIEN2k 10.1. Thnak you for repsonding my question. Sincerely yours. *** Dr. Chikashi Suzuki Research Group for Nuclear Materials Modeling Nuclear Science and Engineering Directorate Japan Atomic Energy Agency Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan Tel: +81-29-282-6373 Fax: +81-29-282-6122 Email: suzuki.chikashi at jaea.go.jp E-mail?suzuki.chikashi at jaea.go.jp *
[Wien] Spin-orbit interaction
Dear Wien2k users, My name is Chikashi Suzuki, from Japan Atomic Energy Agency. I am running wien version WIEN2k 10.1. I calculate the electronic structure of americium oxides and uranium oxides. These calculations need spin-orbit interaction. I wonder if this spin-orbit interaction in Wien2k is collinear or non-collinear approximation. I could not find discriptions about it in the user's guide. Sincerely yours *** Dr. Chikashi Suzuki Research Group for Nuclear Materials Modeling Nuclear Science and Engineering Directorate Japan Atomic Energy Agency Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan Tel: +81-29-282-6373 Fax: +81-29-282-6122 Email: suzuki.chikashi at jaea.go.jp E-mail?suzuki.chikashi at jaea.go.jp ***
[Wien] DOS and XANES and cahge density
Dear Wien2k users My name is Chikashi Suzuki, from Japan Atomic Energy Agency. I am running wien version WIEN2k 07.3. I calculate Am LIII Xay absoprtion spectra (XAS) of AmO2. I would like analyze this XAS considering the core-hole using the supercell (Am32O64). In order to analyze this XAS, I have to plot density of states (DOS) and XAS form Fermi level up to 70 eV. Howerver, usig the supercells of AmO2 (Am32O64) and CaF2 (Ca32O64), DOS and XAS can be plotted only up to 20-25 eV. though nband and emax in case.in1 are extended. I corrected the parameters NUME=3000 in param.inc of lapw1. Do I have to copile Wine2k again? I would like analyze this XAS by using the charge density in the unoccupied range within the specific energy window (for example, 2 to 4.5 eV). Such charge deisities were calculated by wien97. (for example, D. A. Pankhurst et al., Phys. Rev. B63 (2001) 205117.) I performed x lapw2 -all XX YY (where XX YY specifies the E-range) However, if YY is larger that certain value, (2.0 Ry for AmO2, 1.9 Ry for CaF2) the error message is made as L2main - QTL-B Error 0.965u 0.101s 0:01.50 70.6% 0+0k 0+0io 22pf+0w I have to calculate the charge density in the unoccupied range within the specific energy window up 70 eV (5-6 Ry). What should I do? *** Dr. Chikashi Suzuki Research Group for Nuclear Materials Modeling Nuclear Science and Engineering Directorate Japan Atomic Energy Agency Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan Tel: +81-29-282-6373 Fax: +81-29-282-6122 Email: suzuki.chikashi at jaea.go.jp E-mail?suzuki.chikashi at jaea.go.jp ***
