<div dir="ltr">Ok I see. Thank you so much.<div><br></div><div>Best,</div><div>Hengxin</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Aug 20, 2017 at 5:16 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</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">
<p>Yes,</p>
<p>as I wrote, they are generate with the same input files as the
official SG15-ONCV pseudopotentials, but using a more recent
version of the oncv software that also writes the atomic
wavefunctions in the file. These wavefunctions are required to do
a +U calculation, and can also improve convergence as they allow
the calculation to be started from atomic wfcs.</p><div><div class="h5">
<p><br>
</p>
<br>
<div class="m_3691663228040617257moz-cite-prefix">On 20/08/17 06:41, Tan Hengxin wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Dr. Lorenzo,
<div><br>
</div>
<div>I didn't know that the original SG15_ONCV PPs don't have
the capability with Hubbard U.</div>
<div>I really thank you very much for your useful information!
This helps me much.<br>
</div>
<div>And, are the PPs in the link you sent me generated by you
that have the orbital wavefunction ?</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Hengxin</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Aug 19, 2017 at 6:58 PM,
Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.<wbr>fr</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">
<p>Dear Tan,</p>
<p>the sg15-ONCV pseudoptentials that you can download do
not have the atomic wavefunctions in the UPF file.
However, you can easily reconstruct them from the input
files (available online) with the most recent version of
the oncv code, which will indeed include the atomic
wavefunctions.</p>
<p>Some time ago I did this for all the elements in the
database. <font color="#ff0000"><b>I did not check that
the resulting files are actually identical except
for the atomic wavefunctions) to those in original
SG15 database, I'll let you do this for Oxygen and
Zinc.</b></font></p>
<p>You can get the archive here: <br>
</p>
<p><a class="m_3691663228040617257m_-587583847961708796moz-txt-link-freetext" href="https://drive.google.com/open?id=0Bzgwv8VZEl9ST1BEWEEzNFNSbTA" target="_blank">https://drive.google.com/open?<wbr>id=0Bzgwv8VZEl9ST1BEWEEzNFNSbT<wbr>A</a></p>
<p>or, if it is blocked in China, I hope from here:</p>
<p><span class="m_3691663228040617257m_-587583847961708796file-link-info-wrapper"><span class="m_3691663228040617257m_-587583847961708796file-link-info m_3691663228040617257m_-587583847961708796url"><a class="m_3691663228040617257m_-587583847961708796moz-txt-link-freetext" href="https://mega.nz/#%21kr52HKTb" target="_blank">https://mega.nz/#!kr52HKTb</a></span><span class="m_3691663228040617257m_-587583847961708796file-link-info m_3691663228040617257m_-587583847961708796key">!DTg<wbr>Lxy5zh-TZZQb-Ar0cpkEeHvpFSrsv3<wbr>31kDyCcIOY</span></span></p>
<p><span class="m_3691663228040617257m_-587583847961708796file-link-info-wrapper"><span class="m_3691663228040617257m_-587583847961708796file-link-info m_3691663228040617257m_-587583847961708796key"><br>
</span></span></p>
<p><span class="m_3691663228040617257m_-587583847961708796file-link-info-wrapper"><span class="m_3691663228040617257m_-587583847961708796file-link-info m_3691663228040617257m_-587583847961708796key">hth<br>
</span></span></p>
<div>
<div class="m_3691663228040617257h5">
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<br>
<div class="m_3691663228040617257m_-587583847961708796moz-cite-prefix">On
18/08/17 10:13, Tan Hengxin wrote:<br>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div class="m_3691663228040617257h5">
<div dir="ltr">Dear All,
<div><br>
</div>
<div>When I perform Hubbard U correction for Zn in
ZnO, the run crashes. The error message says
"from offset_atom_wfc : error # 1
wrong offset". I searched the forum, finding
that this may because the Zn psp was generated
with zero d-orbital occupation. But obviously
this should bot be the case for Zn psp, since
it's not reasonable to remove all the 10 d
electrons in any Zn psp generation. So in my Zn
psp, the d orbital is of course occupied. But it
still crashes.</div>
<div><br>
</div>
<div>Could someone give me some ideas on this? Any
suggestions will be highly appreciated.</div>
<div>My psps are from the sg15_ONCV and attached
below. The input file is also attached.</div>
<div><br>
</div>
<div>Regards,</div>
<div>Hengxin</div>
<div>THU<br>
-- <br>
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<pre style="color:rgb(0,0,0);line-height:16.8px;word-wrap:break-word">Tan Hengxin
Department of physics, THU.
Beijing 100084, China
Office: B403,New Science Building
E-mail:<a href="mailto:E-mail%3Athx13@mails.tsinghua.edu.cn" target="_blank">t</a><a href="mailto:anhx90@gmail.com" target="_blank">anhx90@gmail.com</a></pre>
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<pre class="m_3691663228040617257m_-587583847961708796moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www: <a class="m_3691663228040617257m_-587583847961708796moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www-int.impmc.upmc.fr/~<wbr>paulatto/</a>
mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
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<pre style="color:rgb(0,0,0);line-height:16.8px;word-wrap:break-word">Tan Hengxin
Department of physics, THU.
Beijing 100084, China
Office: B403,New Science Building
E-mail:<a href="mailto:E-mail%3Athx13@mails.tsinghua.edu.cn" target="_blank">t</a><a href="mailto:anhx90@gmail.com" target="_blank">anhx90@gmail.com</a></pre>
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<pre class="m_3691663228040617257moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www: <a class="m_3691663228040617257moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~<wbr>paulatto/</a>
mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
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Department of physics, THU.
Beijing 100084, China
Office: B403,New Science Building
E-mail:<a href="mailto:E-mail%3Athx13@mails.tsinghua.edu.cn" target="_blank">t</a><a href="mailto:anhx90@gmail.com" target="_blank">anhx90@gmail.com</a></pre></div></div></div></div></div></div></div></div>
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