<div dir="ltr">Thank you very much ..I got it.</div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 20, 2015 at 11:29 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>The format of the xcrysden.klist file
that you attached seems not fine. It looks like you might have
selected in the top menu of XCrySDen Tools->k-path Selection
and saved it in .kpf format.<br>
<br>
You need to click the "
Generate k-mesh using XCrysden" button in w2web or select in
the top menu of XCrySDen File->Open WIEN2k ...->Select
k-path. Then, save in .klist format.<div><div class="h5"><br>
<br>
On 7/20/2015 5:58 AM, Paresh Chandra Rout wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<div dir="ltr">Dear Alpa,
<div>I get an error while doing bands calculation . I followed
the exact step what you have mentioned. The error message is
as follows</div>
<div>forrtl: severe (64): input conversion error, unit 4, file
/home1/pcrout/WIEN2k/BFO/BFO.klist_band_1<br>
</div>
<div>I am attaching the k-point file here. Kindly tell me
whether the generated file format is fine or not.</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jul 20, 2015 at 11:26 AM,
Paresh Chandra Rout <span dir="ltr"><<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Thanks Alpa . I will follow your suggestion
and reply back to you If any problem occurs .</div>
<div>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jul 20, 2015 at 11:10
AM, Alpa Dashora <span dir="ltr"><<a href="mailto:dashoralpa@gmail.com" target="_blank">dashoralpa@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Paresh,
<div><br>
</div>
<div>Save the xcrysden kpoint file as
xcrysden.klist. Then in w2web, task section,
select band structure window. In the symmetry
pop-up, select "from xcrysden" after that
follow the standard procedure as given in UG. </div>
<div><br>
</div>
<div>Best regards,</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">
<div>
<div>On Mon, Jul 20, 2015 at 10:57 AM,
Paresh Chandra Rout <span dir="ltr"><<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span>
wrote:<br>
</div>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div>
<div dir="ltr">Dear all,
<div>I want to plot band structure for
my system through some high symmetry
kpoint path . I have generated the
k-point mesh by taking the necessary
symmetry points by using xcrysden .
But I do not how to use these
generayed points in wien2k for band
structure calculation and the way to
indicate high symmetry symmetry
points along with the bands. Any
help would be highly appreciated . </div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Kind Regards</div>
<span><font color="#888888">
<div>Paresh Chandra Rout</div>
<div>Research Scholar </div>
<div>Indian Institute of Science
Education and Research Bhopal </div>
<div><br>
</div>
</font></span></div>
<br>
</div>
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