Dear wien users, I'm using wien2k to calculate the Kerr angles in a material and I had a problem with sigmaxx. So I tried to reproduce the results which are given in the reference '' Jianqiu Cai et al. journal of magnetism and magnetic materials 292 (2005) 476-482'' but I couldn't, I found the Imaginary part of sigmaxx always positive Knowing that I was used the Following procedure; runsp_lapw -so x kgen -so (cp /case.struct /case.ksym) runsp_lapw -so -s lapw1 -e lcore x opticc -so -up/dn x joint -so -up/dn (run x joint with switch 6 for obtained plasma frequencies and I run with switch 4) x kram -so -up/dn Co2TiSn.inop-------------------- 1063 1 number of k-points, first k-point -6.0 2.0 Emin, Emax for matrix elements 2 number of choices (columns in *outmat) - 0: MME into case.mme 1 Re xx 7 Im xy OFF ON/OFF writes MME to unit 4 Co2TiSn.injoint--------------------- 1 70 42 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0000 0.00100 2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : output units eV / ryd / cm-1 4 : SWITCH 2 : NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7) Co2TiSn.inkram------------------- 0.1 Gamma: broadening of interband spectrum 0.0 energy shift (scissors operator) 1 add intraband contributions? yes/no: 1/0 8.709 8.709 plasma frequencies (from joint, opt 6) 0.06 0.06 Gammas for Drude terms
Can someone tell me where I am wrong? I will appreciate too much the help. A. Hamidani University of Guelma, Algeria -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080214/55729e28/attachment.html