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<div class="moz-cite-prefix">You can either click the "Generate
k-mesh using XCrysden" button on the Band Structure page in w2web
or use the "<span id="result_box" class="short_text" lang="en"><span
class="hps"><span id="result_box" class="short_text" lang="en"><span
class="hps">File-->Open WIEN2k ..-->Select
k-path" in </span></span></span></span>XCrysDen. Then,
you select the k-path followed by inputting the multiplier and
k-points along the path (as shown at
<a class="moz-txt-link-freetext" href="http://www.xcrysden.org/doc/kpath.html">http://www.xcrysden.org/doc/kpath.html</a> ). After that, it should
give a dialog box, where you can save the klist file. If you are
using w2web, as it shows on the Band Structure page, the filename
must be: xcrysden.klist (not case.klist). <br>
<br>
On 12/2/2015 7:39 AM, Gregory Sergeev wrote:<br>
</div>
<blockquote cite="mid:DUB110-W100FE0630C1FC04A652158CC50E0@phx.gbl"
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<div dir="ltr">Dear All,<br>
I am new in Wien2k and XCrysDen. Sorry for my ignoramus
question.<br>
<br>
I try to generate own klist file for wien bandstruct
calculation. <span id="result_box" class="short_text" lang="en"><span
class="hps">My actions:<br>
1. Opening *.struct file<br>
2. Go to Tool -> K pas selection<br>
3. Add my points with help of mouse.<br>
4. Save as *.kpf file (I can't find Wien2k klist format in
save dialog). This </span></span><span id="result_box"
class="short_text" lang="en"><span class="hps"><span
id="result_box" class="short_text" lang="en"><span
class="hps">*.kpf </span></span></span></span><span
id="result_box" class="short_text" lang="en"><span class="hps"><span
id="result_box" class="short_text" lang="en"><span
class="hps"><span id="result_box" class="short_text"
lang="en"><span class="hps">is not</span> <span
class="hps">appropriate for Wien2k.<br>
</span></span></span></span>5. Then I try to open </span></span><span
id="result_box" class="short_text" lang="en"><span class="hps"><span
id="result_box" class="short_text" lang="en"><span
class="hps">*.kpf by </span></span></span></span><span
id="result_box" class="short_text" lang="en"><span class="hps"><span
id="result_box" class="short_text" lang="en"><span
class="hps">File-->Open WIEN2k ..-->Select
k-path, as written in
<a class="moz-txt-link-freetext" href="http://www.xcrysden.org/doc/kpath.html">http://www.xcrysden.org/doc/kpath.html</a>. And here I
fail... XCrysDen </span></span></span></span><br>
<span id="result_box" class="short_text" lang="en"><span
class="hps"><span id="result_box" class="short_text"
lang="en"><span class="hps"><span id="result_box"
class="short_text" lang="en"><span class="hps">does
not see</span> <span class="hps">the this file</span></span>...<br>
<br>
What I do wrong? May be instruction is old?<br>
</span></span><br>
Hope some of you will help me :)<br>
<br>
- Gregory<br>
</span></span> </div>
<br>
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