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<p style="margin-top:0;margin-bottom:0">Thank you very much for your information, and I will discuss this issue with my boss (Matteo Calandra) and see what to do next.</p>
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<p style="margin-top:0;margin-bottom:0">Cheers,</p>
<p style="margin-top:0;margin-bottom:0">Sky<br>
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<div><span style="line-height:21px"><i><font size="2"><span style="font-size:10pt">Jianqiang (Sky) ZHOU</span></font></i></span></div>
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<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>
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<h3 class="r"><span style="color:rgb(117,123,128); font-size:10pt">Sorbonne Université - Case 840 - 4 place Jussieu</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>发件人:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> 代表 Pietro Delugas <pdelugas@sissa.it><br>
<b>发送时间:</b> 2018年2月27日 6:21<br>
<b>收件人:</b> PWSCF Forum<br>
<b>主题:</b> Re: [Pw_forum] 答复: 答复: PW input ibrav = 0</font>
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<div dir="auto">It runs. but you are still using two pseudopotentials made for different functionals and it is wrong. </div>
<div class="x_gmail_extra"><br>
<div class="x_gmail_quote">Il 26 feb 2018 10:29 PM, Zhou Jianqiang <jqzhou_hit@hotmail.com> ha scritto:<br type="attribution">
<blockquote class="x_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">Thank you very much! By changing the order, the code finally runs!</p>
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<p style="margin-top:0; margin-bottom:0">All the best,</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>
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<div><font size="2" color="#333333" face="'Times New Roman'"><span style="line-height:18px"><i>--------------------------------------------------------------------------------------------------</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><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)">http://etsf.polytechnique.fr/People/Sky</a></font></i></div>
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<div dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>发件人:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> 代表 Pietro Delugas <pdelugas@sissa.it><br>
<b>发送时间:</b> 2018年2月26日 19:36<br>
<b>收件人:</b> PWSCF Forum<br>
<b>主题:</b> Re: [Pw_forum] 答复: PW input ibrav = 0</font>
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<div dir="auto">
<div dir="auto"><br>
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<div>The order is different and there is Hubbard_U(1) set in both inputs. In one case refering to to Ti d orbitals in the other case it is refering to Se; for which the program should actually stop, because it is not no l is defined and the program sets l the
index to -1.</div>
<div dir="auto">The program is possibly writing something out of bounds and causing the check on dft to fail. </div>
<div dir="auto"><br>
<div dir="auto"><br>
<div>Il 26 feb 2018 6:24 PM, Lorenzo Paulatto <paulatz@gmail.com> ha scritto:<br>
<blockquote style="margin:0 0 0 0.8ex; border-left:1px #ccc solid; padding-left:1ex">
<div dir="auto">It looks like you are using two pseudopotentials with different functionals, this is not allowed and will cause an error independently of the ibrav value. I don't think changing the order of the elements can make a difference, this is probably
a PEBKAC. Take a consistent choice of pseudopotentials and you will not have this problem anymore. <br>
<br>
<div>-- <br>
Lorenzo Paulatto<br>
Written on a virtual keyboard with real fingers</div>
</div>
<div><br>
<div>On Feb 26, 2018 17:45, "Zhou Jianqiang" <<a href="mailto:jqzhou_hit@hotmail.com">jqzhou_hit@hotmail.com</a>> wrote:<br>
<blockquote style="margin:0 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>
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</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><font size="2" color="#333333" face="'Times New Roman'"><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><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)">http://etsf.polytechnique.fr/<wbr>People/Sky</a></font></i></div>
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<div dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>发件人:</b>
<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> 代表 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">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>
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<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><br>
<div>On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang <span dir="ltr"><<a href="mailto:jqzhou_hit@hotmail.com">jqzhou_hit@hotmail.com</a>></span> wrote:<br>
<blockquote style="margin:0 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 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 " Program PWSCF v.6.2".<br>
<br>
Many thanks!<br>
<br>
Sky <br>
</div>
<br>
<p></p>
<p style="margin-top:0; margin-bottom:0"><br>
</p>
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<div 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 size="2" color="#333333" face="'Times New Roman'"><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><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)">http://etsf.polytechnique.fr/P<wbr>eople/Sky</a></font></i></div>
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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 <a href="tel:+39%200432%20558216">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222">
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