<div dir="ltr">The order of atom types is not the same (which is not without consequences in a DFT+U calculation).<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 26, 2018 at 3:57 PM, Zhou Jianqiang <span dir="ltr"><<a href="mailto:jqzhou_hit@hotmail.com" target="_blank">jqzhou_hit@hotmail.com</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 style="margin-top:0;margin-bottom:0">Dear Paolo,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I really did not find anything else different... Here I attach the result from a vimdiff.
<br>
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Many thanks!</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Sky<br>
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
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<div id="m_-7182913805068783421divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div><font face="'Times New Roman'" size="2" color="#333333"><span style="line-height:18px"><i>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>--------</i></span></font></div>
<div><span style="line-height:21px"><i><font size="2"><span style="font-size:10pt">Jianqiang (Sky) ZHOU</span></font></i></span></div>
<span style="font-size:10pt"></span>
<div><span style="line-height:21px"><i><font size="2"><span style="font-size:10pt">European Theoretical Spectroscopy Facility</span><br>
<span style="font-size:10pt">Institut des NanoSciences de Paris (INSP)</span><br>
</font></i><i><font size="2">
<h3 class="m_-7182913805068783421r"><span style="color:rgb(117,123,128);font-size:10pt">Sorbonne Université - Case 840 - 4 place Jussieu</span><br>
</h3>
</font></i></span><span style="line-height:21px"><i><font size="2">
<div><span style="font-size:10pt">Barre 2232, étage 2, pièce 11</span><br>
<span style="font-size:10pt">75005 PARIS</span></div>
</font></i></span></div>
<div><i style="line-height:21px;font-size:12pt"><font size="2"><a href="https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu" style="color:rgb(0,104,207)" id="m_-7182913805068783421LPNoLP" target="_blank">http://etsf.polytechnique.fr/<wbr>People/Sky</a></font></i></div>
<div><i style="line-height:21px;font-size:12pt"><font size="2">tel : <a href="tel:+33%201%2069%2033%2044%2085" value="+33169334485" target="_blank">+33 (0)1 69 33 44 85</a></font></i></div>
</div>
</div>
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<div style="color:rgb(0,0,0)">
<hr style="display:inline-block;width:98%">
<div id="m_-7182913805068783421divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>发件人:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> 代表 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>发送时间:</b> 2018年2月26日 12:45<br>
<b>收件人:</b> PWSCF Forum<br>
<b>主题:</b> Re: [Pw_forum] PW input ibrav = 0</font>
<div> </div>
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<div>
<div dir="ltr">The error you get cannot come from ibrav, a, c, cell_parameter. Please do a "diff" of the two inputs and you will find something else.<br>
</div>
<div class="m_-7182913805068783421x_gmail_extra"><br>
<div class="m_-7182913805068783421x_gmail_quote">On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang <span dir="ltr">
<<a href="mailto:jqzhou_hit@hotmail.com" target="_blank">jqzhou_hit@hotmail.com</a>></span> wrote:<br>
<blockquote class="m_-7182913805068783421x_gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div id="m_-7182913805068783421x_m_-1575854547782840510divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif">
<p style="margin-top:0;margin-bottom:0">Dear Developers,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I have a problem when setting ibrav = 0. I did two tests and the only differences between the two are:</p>
<ol style="margin-bottom:0px;margin-top:0px">
<li>
<div> ibrav= 4,<br>
celldm(1)=6.6893,<br>
celldm(3)=1.697,<br>
<br>
</div>
2.
<div> ibrav = 0,<br>
A = 3.53600 ,<br>
</div>
</li></ol>
<p style="margin-top:0;margin-bottom:0"></p>
<div>CELL_PARAMETERS {alat}<br>
0.866025403784439 -0.500000000000000 0.000000000000000<br>
0.000000000000000 1.000000000000000 0.000000000000000<br>
0.000000000000000 0.000000000000000 1.697963800904977<br>
<br>
</div>
The first test can run, but the second run reports error message:
<p></p>
<p style="margin-top:0;margin-bottom:0"></p>
<div> Error in routine set_dft_from_name (1):<br>
conflicting values for icorr<br>
<br>
<br>
Can someone tell me the reason? I am using "<span> Program PWSCF v.6.2</span>".<br>
<br>
Many thanks!<br>
<br>
Sky <br>
</div>
<br>
<p></p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<div id="m_-7182913805068783421x_m_-1575854547782840510Signature">
<div id="m_-7182913805068783421x_m_-1575854547782840510divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div><font face="'Times New Roman'" size="2" color="#333333"><span style="line-height:18px"><i>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>--------</i></span></font></div>
<div><span style="line-height:21px"><i><font size="2"><span style="font-size:10pt">Jianqiang (Sky) ZHOU</span></font></i></span></div>
<span style="font-size:10pt"></span>
<div><span style="line-height:21px"><i><font size="2"><span style="font-size:10pt">European Theoretical Spectroscopy Facility</span><br>
<span style="font-size:10pt">Institut des NanoSciences de Paris (INSP)</span><br>
</font></i><i><font size="2">
<h3 class="m_-7182913805068783421x_m_-1575854547782840510r"><span style="color:rgb(117,123,128);font-size:10pt">Sorbonne Université - Case 840 - 4 place Jussieu</span><br>
</h3>
</font></i></span><span style="line-height:21px"><i><font size="2">
<div><span style="font-size:10pt">Barre 2232, étage 2, pièce 11</span><br>
<span style="font-size:10pt">75005 PARIS</span></div>
</font></i></span></div>
<div><i style="line-height:21px;font-size:12pt"><font size="2"><a href="https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu" id="m_-7182913805068783421x_m_-1575854547782840510LPNoLP" style="color:rgb(0,104,207)" target="_blank">http://etsf.polytechnique.fr/P<wbr>eople/Sky</a></font></i></div>
<div><i style="line-height:21px;font-size:12pt"><font size="2">tel : <a href="tel:+33%201%2069%2033%2044%2085" value="+33169334485" target="_blank">
+33 (0)1 69 33 44 85</a></font></i></div>
</div>
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</div>
<br>
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<br>
-- <br>
<div class="m_-7182913805068783421x_gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
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