Hi I am trying to reproduce the optical properties of ytrium alumunium garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density of states, but my optical properties doesn't seem to be good. I used the following input files: 1) case.inop 1 1 number of k-points, first k-point -5.0 2.0 energy window for matrix elements 1 number of cases (see choices) 1 Re <x><x> OFF write unsymmetrized matrix elements to file?
2) case.injoint 1 1504 1504 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : output units eV / ryd / cm-1 6 : SWITCH 2 : NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) 3)case.inkram 0.1 Gamma: broadening of interband spectrum 0.0 energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 0.0 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and Im(eps) zero, which shouldn't be: ================================================== Plasma frequencies: w_p_xx [eV] 0.0000 # Energy [eV] Im(eps)xx Re(eps)xx 0.013606 0.000000E+00 0.100000E+01 0.027211 0.000000E+00 0.100000E+01 0.040817 0.000000E+00 0.100000E+01 0.054423 0.000000E+00 0.100000E+01 0.068028 0.000000E+00 0.100000E+01 0.081634 0.000000E+00 0.100000E+01 0.095240 0.000000E+00 0.100000E+01 0.108846 0.000000E+00 0.100000E+01 0.122451 0.000000E+00 0.100000E+01 0.136057 0.000000E+00 0.100000E+01 0.149663 0.000000E+00 0.100000E+01 ============================================ I tried both swith 4 and 6 in injoint files leading to same result. Could anyone please tell me where am I doing mistake? Best Regards Kamal Choudhary -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130308/5404c1d9/attachment.htm>