Thanks Dr. Blaha for the suggestions . I ll try with more k-points ________________________________________ From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Friday, March 08, 2013 1:41 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Optical Properties
a) Do ot change the defaults in the inop and injoint files for k-points and band indices. They are by default ok, and it is only used for special analysis. b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method and in this case all vertices have identical energies, so you only get a series of delta-functions, but they will not fall on your energy-grid and thus you get only zeros. Even for a large cell you need an extended k-mesh for optics (non-scf) Am 08.03.2013 05:31, schrieb Choudhary,Kamal: > 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 > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien