<div dir='auto'>It runs. but you are still using two pseudopotentials made for different functionals and it is wrong. </div><div class="gmail_extra"><br><div class="gmail_quote">Il 26 feb 2018 10:29 PM, Zhou Jianqiang <jqzhou_hit@hotmail.com> ha scritto:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">
<div style="font-size:12pt;color:#000000;font-family:'calibri' , 'helvetica' , sans-serif" dir="ltr">
<p style="margin-top:0;margin-bottom:0">Thank you very much! By changing the order, the code finally runs!</p>
<p style="margin-top:0;margin-bottom:0"><br />
</p>
<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 />
</p>
<div>
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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 />
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<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>
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<hr style="display:inline-block;width:98%" />
<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>
<div> </div>
</div>
<div>
<div dir="auto">
<div dir="auto"><br />
</div>
<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">
<div dir="ltr">
<div dir="ltr" style="font-size:12pt;color:#000000;font-family:'calibri' , 'helvetica' , sans-serif">
<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>
<div>
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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>
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<br />
<br />
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<hr style="display:inline-block;width:98%" />
<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>
<div> </div>
</div>
<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><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">
<div dir="ltr">
<div 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 " 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>
<div>
<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>
<div><i style="line-height:21px;font-size:12pt"><font size="2">tel : <a href="tel:+33%201%2069%2033%2044%2085">
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<br />
-- <br />
<div>
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<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br />
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