<div dir="ltr"><div><font size="4">T<span class="gmail_default" style="font-size:large">hanks Gavin for the update.</span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large">Yes the new version <font size="4"><span class="gmail_default" style="font-size:large">is
WIEN2k_19.1 (Release <font color="#009900">25/6/2019</font>).</span></font></span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large">I have applied your patch. Will update the status of the calculations here.<br></span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large"><br></span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large">Regards</span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large">Bhamu<br></span></font></div><div><font size="4"><span class="gmail_default" style="font-size:large"><br></span></font></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Aug 11, 2019 at 5:45 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</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">
<div bgcolor="#FFFFFF">
<p>WIEN2k 19.1 has the fixes for the first two bugs [1,2]. It
should not have the fix for the third bug [3].</p>
<p>If you would like to use my hfpara_lapw.patch for resolving the
third bug [3], make sure you are using the current package dated <font color="#009900">25/6/2019</font> from the download area of the
WIEN2k website (as there was an older 19.1 version when it was
first released) then apply the patch:<br>
</p>
<p>username@computername:~$ cd $WIENROOT<br>
username@computername:~/WIEN2k$ cat WIEN2k_VERSION <br>
WIEN2k_19.1 (Release <font color="#009900">25/6/2019</font>)<br>
username@computername:~/WIEN2k$ wget
<a class="gmail-m_3374270464817866432moz-txt-link-freetext" href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/hfpara_lapw.patch" target="_blank">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/hfpara_lapw.patch</a><br>
...<br>
username@computername:~/WIEN2k$ patch -b hfpara_lapw
hfpara_lapw.patch <br>
patching file hfpara_lapw<br>
</p>
<div class="gmail-m_3374270464817866432moz-cite-prefix">On 8/11/2019 2:00 AM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div><font size="4">D<span class="gmail_default" style="font-size:large">ear Tran,</span></font></div>
<div><font size="4"><span class="gmail_default" style="font-size:large">I have loaded the Wien2k_19.1
version and I see all the bugs have been fixed.</span></font></div>
<div><font size="4"><span class="gmail_default" style="font-size:large">Will update here if I still
encounter any issue.</span></font></div>
<div><font size="4"><span class="gmail_default" style="font-size:large"><br>
</span></font></div>
<div><font size="4"><span class="gmail_default" style="font-size:large">Bhamu</span></font></div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Aug 11, 2019 at 12:40
AM <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.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">Hi,<br>
<br>
When the HF/hybrid calculation starts, a vector file (if
present)<br>
generated from a previous calculation will be used. If it was<br>
generated with another k-mesh, then the HF/hybrid calculation
will<br>
crash. In such a case, the solution is to delete this vector
file with<br>
clean_lapw before run_lapw -hf ...<br>
<br>
Besides, you used 3x3x2 for both the normal k-mesh and the<br>
reduced one. This is useless (see UG).<br>
<br>
Recently, several bugs related to HF+SO with redklist/newklist
were fixed:<br>
[1]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html</a><br>
[2]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html</a><br>
[3]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html</a><br>
<br>
FT<br>
</blockquote>
</div>
</blockquote>
</div>
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