<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.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<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_-587583847961708796moz-txt-link-freetext" href="https://drive.google.com/open?id=0Bzgwv8VZEl9ST1BEWEEzNFNSbTA" target="_blank">https://drive.google.com/open?<wbr>id=<wbr>0Bzgwv8VZEl9ST1BEWEEzNFNSbTA</a></p>
<p>or, if it is blocked in China, I hope from here:</p>
<p><span class="m_-587583847961708796file-link-info-wrapper"><span class="m_-587583847961708796file-link-info m_-587583847961708796url"><a class="m_-587583847961708796moz-txt-link-freetext" href="https://mega.nz/#!kr52HKTb" target="_blank">https://mega.nz/#!kr52HKTb</a></span><span class="m_-587583847961708796file-link-info m_-587583847961708796key">!<wbr>DTgLxy5zh-TZZQb-<wbr>Ar0cpkEeHvpFSrsv331kDyCcIOY</span></span></p>
<p><span class="m_-587583847961708796file-link-info-wrapper"><span class="m_-587583847961708796file-link-info m_-587583847961708796key"><br>
</span></span></p>
<p><span class="m_-587583847961708796file-link-info-wrapper"><span class="m_-587583847961708796file-link-info m_-587583847961708796key">hth<br>
</span></span></p><div><div class="h5">
<p><br>
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<p><br>
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<p><br>
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<div class="m_-587583847961708796moz-cite-prefix">On 18/08/17 10:13, Tan Hengxin wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<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_-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_-587583847961708796moz-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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