<div dir="ltr">I read your mail sir and checked the possibilities. <div><br><div>opticplot or J is not possible because numbers are missing from the table absorb and others also are having NaN </div><div><br></div><div><span style="color:rgb(80,0,80)">case.joint. the file is completely ok and having the numbers not NaN </span></div><div><font color="#500050"><br></font></div><div><font color="#500050">as i m working on it, from the previous work my steps are okay.<br></font><div><br><div>as you suggest downloading one API, is it paid or free?<div><div><br><div>and sir, all the compounds are having the same space group, </div><div><br></div><div>sir, I'm working on it already and all my data is saved in itself (current system), if at this time I will change my compiler then all the data will erase and my work vanishes so can you please tell me if there is any alternative for this problem.</div></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 3 Jan 2023 at 19:02, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">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">You did not read my previous email completely, or at least did not <br>
answer it:<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 ....? <br>
Then we<br>
> know that the steps before kram are ok.<br>
<br>
Can you plot the unbroadened eps-2 (which comes from joint) ??<br>
Please look into case.joint. Are there NaNs ???<br>
<br>
<br>
Am 03.01.2023 um 13:35 schrieb naincy Pandit:<br>
> previously also i worked on it and have not faced this type of problem<br>
> <br>
> and yes. i have completed this optics work for more than 4 compounds and <br>
> completely worked<br>
> previously case.inkram file contains this<br>
> <br>
> 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>
> <br>
> and in the folder where it did not work also have the same things<br>
> <br>
> 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>
> <br>
> both the files have same thing so how can i say my previous work or <br>
> steps are wrong?<br>
> <br>
> at this time this is not working there is Not a number (NaN) problem.<br>
> <br>
> 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> <br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
> <br>
> 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<br>
> get some suggestions for optical properties of chalcogenide<br>
> 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<br>
> 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 <br>
> NaN<br>
> > NaN<br>
> > sum rule 2: Int(eloss.w)dw NaN <br>
> NaN<br>
> > NaN<br>
> > sum rule 3: Int(eloss/w)dw NaN <br>
> 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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