previously also i worked on it and have not faced this type of problem and yes. i have completed this optics work for more than 4 compounds and completely worked previously case.inkram file contains this
0.1 Gamma: broadening of interband spectrum 0.0 energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 12.60 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms and in the folder where it did not work also have the same things 0.1 Gamma: broadening of interband spectrum 0.0 energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 12.60 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms both the files have same thing so how can i say my previous work or steps are wrong? at this time this is not working there is Not a number (NaN) problem. On Tue, 3 Jan 2023 at 17:35, Peter Blaha <[email protected]> wrote: > We (you) have first to find out if this is the first error, or the > problem is already in previous steps. > > Use opticplot and plot "J", i.e. the unbroadened eplsilon-2 in > case.joint. Is this ok or already in this file some NaNs ....? Then we > know that the steps before kram are ok. > > If this is ok, maybe your case.inkram is wrong ? > > PS: Have you ever done optics for another case ? Did it work there ? > Maybe your compilation of kram is wrong. > > > Am 03.01.2023 um 12:05 schrieb naincy Pandit: > > D*ear Prof. Blaha Sir and Wien2k users,* > > > > i am working with Wien2k_19.1 version with Ubuntu 22.04 i need to get > some suggestions for optical properties of chalcogenide perovskites of > orthorhombic phase. > > > > i have constructed the structural file with space group p_1. > > > > the purpose of my calculation is to get optical parameters. > > > > after doing the scf calculation i started working on optical at w2web > but at the end i got this type of error mentioned below > > > > Commandline: *x kram* > > Program input is: *""* > > > > xx > > yy > > zz > > Energy units: [eV] > > Lorentzian broadening with gamma: 0.100000000000000 [eV] > > 2001 data points > > ENERGY INCREMENT: 1.360999999999990E-002 > > losmo1 called to perform KK for Im to Re > > losmo1 called to perform KK for Im to Re > > losmo1 called to perform KK for Im to Re > > sum rule 1: Int(sigma)dw NaN > NaN > > NaN > > sum rule 2: Int(eloss.w)dw NaN > NaN > > NaN > > sum rule 3: Int(eloss/w)dw NaN > NaN > > NaN > > KK with broadening done > > 0.0u 0.0s 0:00.06 50.0% 0+0k 2120+1192io 17pf+0w > > > > Please give your valuable suggestions. How to get rid of this error. > > > > Thanks & Regards > > Naincy Pandit > > > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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