1. In case.inop: in first line, give some kpoints like, 400 or more
use first line as : 400 1 2. in case.injoint: in first line, give band index of valence band maximum as 1 1504 500 (give the correct No.) rgds, On Fri, Mar 8, 2013 at 10:01 AM, Choudhary,Kamal <spicykamal at ufl.edu> wrote: > 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 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130308/d2722950/attachment-0001.htm>