<div dir="ltr">previously also i worked on it and have not faced this type of problem<div><br></div><div>and yes. i have completed this optics work for more than 4 compounds and completely worked <div>previously case.inkram file contains this </div><div><br></div><div> 0.1 Gamma: broadening of interband spectrum<br> 0.0 energy shift (scissors operator)<br> 0 add intraband contributions? yes/no: 1/0<br> 12.60 plasma frequencies (from joint, opt 6)<br> 0.20 Gammas for Drude terms <br></div><div><br></div><div>and in the folder where it did not work also have the same things</div><div><br></div><div> 0.1 Gamma: broadening of interband spectrum<br> 0.0 energy shift (scissors operator)<br> 0 add intraband contributions? yes/no: 1/0<br> 12.60 plasma frequencies (from joint, opt 6)<br> 0.20 Gammas for Drude terms <br></div><div><br></div><div>both the files have same thing so how can i say my previous work or steps are wrong?</div><div><br></div><div>at this time this is not working there is Not a number (NaN) problem.</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 3 Jan 2023 at 17:35, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">We (you) have first to find out if this is the first error, or the <br>
problem is already in previous steps.<br>
<br>
Use opticplot and plot "J", i.e. the unbroadened eplsilon-2 in <br>
case.joint. Is this ok or already in this file some NaNs ....? Then we <br>
know that the steps before kram are ok.<br>
<br>
If this is ok, maybe your case.inkram is wrong ?<br>
<br>
PS: Have you ever done optics for another case ? Did it work there ? <br>
Maybe your compilation of kram is wrong.<br>
<br>
<br>
Am 03.01.2023 um 12:05 schrieb naincy Pandit:<br>
> D*ear Prof. Blaha Sir and Wien2k users,*<br>
> <br>
> 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.<br>
> <br>
> i have constructed the structural file with space group p_1.<br>
> <br>
> the purpose of my calculation is to get optical parameters.<br>
> <br>
> after doing the scf calculation i started working on optical at w2web but at the end i got this type of error mentioned below<br>
> <br>
> Commandline: *x kram*<br>
> Program input is: *""*<br>
> <br>
> xx<br>
> yy<br>
> zz<br>
> Energy units: [eV]<br>
> Lorentzian broadening with gamma: 0.100000000000000 [eV]<br>
> 2001 data points<br>
> ENERGY INCREMENT: 1.360999999999990E-002<br>
> losmo1 called to perform KK for Im to Re<br>
> losmo1 called to perform KK for Im to Re<br>
> losmo1 called to perform KK for Im to Re<br>
> sum rule 1: Int(sigma)dw NaN NaN<br>
> NaN<br>
> sum rule 2: Int(eloss.w)dw NaN NaN<br>
> NaN<br>
> sum rule 3: Int(eloss/w)dw NaN NaN<br>
> NaN<br>
> KK with broadening done<br>
> 0.0u 0.0s 0:00.06 50.0% 0+0k 2120+1192io 17pf+0w<br>
> <br>
> Please give your valuable suggestions. How to get rid of this error.<br>
> <br>
> Thanks & Regards<br>
> Naincy Pandit<br>
> <br>
> <br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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