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<p><font color="#0000ff">all the compounds are having the same space
group</font> -> That's interesting that they are all space
group 1_P1. Do they all have the same number of
atoms/nonequivalent positions? If so, the compiler might not be
the cause of the issue. Steps from when I installed oneAPI if they
help are at [1].<br>
</p>
<p><br>
</p>
<p>Maybe it is not helpful but should it be, below are some comments
and historical information I have with regards to the WIEN2k sum
rules from kram.</p>
<p>Section "8.20 OPTIC (calculating optical properties)" and "8.12
KRAM (Kramers-Kronig transformation)" of the WIEN2k 21.1
usersguide [2] has the following.<br>
</p>
<p><i>This [optic/kram] program was contributed by:</i><i><br>
</i></p>
<p><i>Claudia Ambrosch-Draxl</i><br>
</p>
<p>Section "D. Sumrules" in C. Ambrosch-Draxl and J. O. Sofo article
[3] contains the sentence:<br>
</p>
<p><i>Typically, in the low energy region the contribution to the
intraband spectrum should sum up to the number of the outermost
valence electrons.</i><br>
</p>
<p>If I have interpreted the above statement correctly, "1 add
intraband contributions? yes/no: 1/0" must be set in case.inkram
and low energy region (emin and emax [4] in case.injoint) must be
selected were intraband contributions are dominant.</p>
<p>I saw that interband contributions may be a characteristic of
"metals", slide 20 of [5]. Although as a separate note, I do
recall the plasma frequency needing to be 0 in the case of
semiconductor [6].<br>
</p>
<p>In your case.inkram [7], I see you have set instead "0 add
intraband contributions? yes/no: 1/0" and "12.60 plasma
frequencies (from joint, opt 6)".</p>
<p>The original WIEN2k code by C. Ambrosch-Draxl's group seemed to
intentionally output the sum rules only when intraband
contributions were added. However, a user requested the sum rule
output when intraband contributions were not added and the kram
code got modified to print them also when there are no intraband
contributions. [8]</p>
<p>I have always been interested to find a reference confirming and
clarifying the validity of the sum rules also the no intraband
contribution cases (and insulator & semiconductor cases), but
don't recall coming across one.</p>
<p>When I Googled "Chalcogenide Perovskite", the article at [9] came
up having:</p>
<p><i>Chalcogenide perovskites are an unusual type of ionic
semiconductor.</i><br>
</p>
<p>Thus, it might be helpful to know if all calculations that worked
and the one that isn't if the DFT calculation (band structure/DOS)
showed them being semiconductor (Or metal or insulator).</p>
<p>C. Ambrosch-Draxl and S. Sharma I think redeveloped an optic code
after the original WIEN2k code contribution that has since gotten
further improved, but unfortunately it didn't go into WIEN2k but
it seemed to me that it was put to use in Elk [10].<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[3] <a class="moz-txt-link-freetext" href="https://arxiv.org/abs/cond-mat/0402523v1">https://arxiv.org/abs/cond-mat/0402523v1</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10675.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10675.html</a><br>
[5]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_optic-xas.pdf">http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_optic-xas.pdf</a><br>
[6]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22038.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22038.html</a><br>
[7]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22184.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22184.html</a><br>
[8]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012256.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012256.html</a><br>
[9] <a class="moz-txt-link-freetext" href="https://www.azom.com/article.aspx?ArticleID=21105">https://www.azom.com/article.aspx?ArticleID=21105</a><br>
[10] <a class="moz-txt-link-freetext" href="https://elk.sourceforge.io/#contributions">https://elk.sourceforge.io/#contributions</a><br>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 1/3/2023 6:42 AM, naincy Pandit
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAArEHfPiucA1drgQpaO6_AX2ckXNxeagWCQXDL3mdf20XqcN4w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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, <font color="#0000ff">all the
compounds are having the same space group</font>, </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"
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">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"
moz-do-not-send="true" class="moz-txt-link-freetext">peter.blaha@tuwien.ac.at</a>
<br>
> <mailto:<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>
> <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>
> <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"
class="moz-txt-link-freetext">peter.blaha@tuwien.ac.at</a>
<mailto:<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>>
<br>
> WIEN2k: <a href="http://www.wien2k.at"
rel="noreferrer" target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.wien2k.at</a> <<a
href="http://www.wien2k.at" rel="noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">http://www.wien2k.at</a>><br>
> WWW: <a href="http://www.imc.tuwien.ac.at"
rel="noreferrer" target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.imc.tuwien.ac.at</a>
<<a href="http://www.imc.tuwien.ac.at" rel="noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.imc.tuwien.ac.at</a>><br>
>
-------------------------------------------------------------------------<br>
<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"
class="moz-txt-link-freetext">peter.blaha@tuwien.ac.at</a>
WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------</blockquote>
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</blockquote>
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