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<p>It "might" be a problem caused by the compiler then.</p>
<p>You mentioned using Intel Fortran compiler (parallel studio) [1].</p>
<p>If you search the list, there were reports in the past of I/O
issues with big data files with some older Intel Fortran compiler
versions. One such post is [2].<br>
</p>
<p>Your 1_P1 (supercell) may be creating big data compared to the 4
compounds (unit cells?) that worked fine for you.</p>
<p>Using a different compiler (e.g., gfortran) or using different
Intel Fortran compiler version (e.g., oneAPI [3]) should resolve
it if that is cause.<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22179.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22179.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21946.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21946.html</a><br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Kind Regards,</div>
<div class="moz-cite-prefix">Gavin</div>
<div class="moz-cite-prefix">WIEN2k user<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 1/3/2023 5:35 AM, naincy Pandit
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAArEHfPu=53_0gt4T7fL512=CeFxHDPv38zXi--vkTp0YcLF7Q@mail.gmail.com">
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<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" moz-do-not-send="true"
class="moz-txt-link-freetext">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>
> _______________________________________________<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" moz-do-not-send="true"
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