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<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> Would any pseudo of the ONCV_PBE collection give the same result? </span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
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<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="caret-color: rgb(33, 33, 33); font-size: 15px;">It is possible to regenerate ONCV pseudopotentials and include atomic functions
in the pseudpotential file, and the PW </span></font><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="caret-color: rgb(33, 33, 33); font-size: 15px;">code will work.</span></font></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> Would any norm-conserving pseudo behave in the same way?</span><br>
</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
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<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="font-size: 15px;">It depends whether those pseudos contain or not the atomic functions. For example, in the PseudoDOJO library the
NC PPs contain the atomic functions.</span></font></p>
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<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="font-size: 15px;">Greetings,</span></font></p>
<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="font-size: 15px;">Iurii</span></font></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of José Carlos Conesa Cegarra <jcconesa@icp.csic.es><br>
<b>Sent:</b> Thursday, November 19, 2020 1:48:20 PM<br>
<b>To:</b> Paolo Giannozzi; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] wrong offset</font>
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<p>Thanks for the indication. Would any pseudo of the ONCV_PBE collection give the same result? Would any norm-conserving pseudo behave in the same way?</p>
<p>all hte best,</p>
<p>José C. Conesa<br>
</p>
<div class="moz-cite-prefix">El 19/11/2020 a las 10:21, Paolo Giannozzi escribió:<br>
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<blockquote type="cite" cite="mid:CAPMgbCuMb5ejCZNAx8-ZkYq-Mk-Q=goOB7w2kAUMOYj-HRx5Xw@mail.gmail.com">
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<div dir="ltr">On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa <<a href="mailto:jcconesa@icp.csic.es" moz-do-not-send="true">jcconesa@icp.csic.es</a>> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
Error in routine offset_atom_wfc (1):<br>
wrong offset<br>
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0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
Which may be the reason?<br>
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<div>V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions</div>
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<div>Paolo<br clear="all">
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-- <br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<pre class="moz-signature" cols="72">--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766</pre>
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