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<p>At the moment you have to use </p>
<p>init -prec 1 instead of 1n. </p>
<p>After that, you can rerun</p>
<p>x kgen with 30 total points, which should lead to a 6 6 1
mesh.</p>
<p>-----------------</p>
<p>I'm not aware of the other problem, but maybe Oleg Rubel knows
more ...<br>
</p>
<p> <br>
</p>
<div class="moz-cite-prefix">Am 08.04.2024 um 23:48 schrieb
<a class="moz-txt-link-abbreviated" href="mailto:harriron@sjtu.edu.cn">harriron@sjtu.edu.cn</a>:<br>
</div>
<blockquote type="cite"
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<div dir="auto">Dear Prof.Blaha,
<div>It is on my home computer with wien2k_23.</div>
<div><br>
</div>
<div>And there is another error existing when i do the scf of
GaAs following the guide of "wien2k + w2wannier+wannier90".</div>
<div><br>
</div>
<div>
<div>I can't use LDA for initialization, and it will lead an
error in scf calculation. But I can use PBE and WC.They
perform well.</div>
</div>
<div><br>
</div>
<div>Looking forward to your reply.</div>
<div><br>
</div>
<div>With regards!</div>
<div><br>
</div>
<div>Yuyang Xia</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
<br>
<br>
<br>
<br>
<div id="hw_signature">发自我的手机</div>
</div>
</div>
</div>
<div style="line-height:1.5"><br>
<br>
-------- 原始邮件 --------<br>
发件人： Peter Blaha <a class="moz-txt-link-rfc2396E" href="mailto:peter.blaha@tuwien.ac.at"><peter.blaha@tuwien.ac.at></a><br>
日期： 2024年4月9日周二 凌晨4:07<br>
收件人： <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
主 题： Re: [Wien] error in exercise 6(MgO surface slab)<br>
<blockquote>Hi,<br>
<br>
Where does this happen and with which version of WIEN2k.<br>
<br>
It is on the workshop nodes or on your home computer with
WIEN2k_23.<br>
<br>
I'm aware of this problem and I think I fixed in on the
workshop nodes. <br>
Of course it will still happen when using WIEN2k_23 and only
the next <br>
release will have fixed it.<br>
<br>
Peter Blaha<br>
<br>
Am 08.04.2024 um 16:43 schrieb 夏宇阳:<br>
> Dear all,<br>
> I am doing the latest exercise 6(MgO surface slab),and
there is a error when do "init_lapw -prec 1n"<br>
><br>
> STOP KGEN ENDS<br>
> NUMK: 1000<br>
> basic k-mesh: 12, 12, 2 = 288, kfactor =
.10000000000000000000<br>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions
of K, -1 for delta-K)<br>
> At line 243 of file main.f (unit = 5, file = 'stdin')<br>
> Fortran runtime error: Bad integer for item 1 in list
input<br>
><br>
> what should i do?<br>
> Looking forward to your reply.<br>
><br>
> With regards!<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:
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<br>
-- <br>
-----------------------------------------------------------------------<br>
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060
Vienna<br>
Phone: +43-158801165300<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a><br>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k:
<a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a><br>
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SEARCH the MAILING-LIST at:
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</blockquote>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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