<div dir="ltr">Thank you so much.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 3 Jan 2023 at 20:42, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</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"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><a href="https://www.intel.com/content/www/us/en/developer/articles/guide/installation-guide-for-oneapi-toolkits.html" target="_blank">https://www.intel.com/content/www/us/en/developer/articles/guide/installation-guide-for-oneapi-toolkits.html</a><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 3, 2023 at 8:56 AM naincy Pandit <<a href="mailto:naincypandit42@gmail.com" target="_blank">naincypandit42@gmail.com</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"><div dir="ltr">can you please guide me on the steps of how to install one API?</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 3 Jan 2023 at 20:09, 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">> opticplot or J is not possible because numbers are missing from the <br>
> table absorb and others also are having NaN<br>
> <br>
> case.joint. the file is completely ok and having the numbers not NaN<br>
<br>
If case.joint is ok, opticplot "J" should be possible.<br>
Only for the other options, the necessary files are created by kram.<br>
<br>
> as you suggest downloading one API, is it paid or free?<br>
<br>
It is free.<br>
<br>
> sir, I'm working on it already and all my data is saved in itself <br>
> (current system), if at this time I will change my compiler then all the <br>
> data will erase and my work vanishes so can you please tell me if there <br>
> is any alternative for this problem.<br>
<br>
Why should your files be erased when you use a new compiler ?<br>
You need to learn and understand the dependency of different steps.<br>
A new compiler can even be used alternatively to your old one by just <br>
changing your environment (path) correspondingly. But after <br>
installation, it changes the FORTRAN programs (when you recompile all of <br>
them), but not your data.<br>
<br>
<br>
> <br>
> On Tue, 3 Jan 2023 at 19:02, 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>
> 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<br>
> of problem<br>
> ><br>
> > and yes. i have completed this optics work for more than 4<br>
> 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)<br>
> problem.<br>
> ><br>
> > On Tue, 3 Jan 2023 at 17:35, Peter Blaha<br>
> <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <mailto:<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><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,<br>
> 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<br>
> ....? 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<br>
> 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<br>
> 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<br>
> 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 <br>
> [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<br>
> this error.<br>
> > ><br>
> > > Thanks & Regards<br>
> > > Naincy Pandit<br>
> > ><br>
> > ><br>
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> > --<br>
> > <br>
> --------------------------------------------------------------------------<br>
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060<br>
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> <br>
> -- <br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300<br>
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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div>
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