<div dir="ltr"><div><div>Hello<br><br></div>Can you please provide more details, like which pseudopotentials you are using, and also the ATOMIC POSITIONS?<br><br></div>Thank you<br><br><div class="gmail_extra"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Manjusha<br></div><div></div></div></div></div></div></div>
Postdoctoral Researcher<br></div><div class="gmail_extra">Department of Chemistry<br>University of Paderborn, Germany<br></div><div class="gmail_extra"><br><div class="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="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p style="margin-top:0px;margin-bottom:0px">Dear Developers,</p>
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<p style="margin-top:0px;margin-bottom:0px">I have a problem when setting ibrav = 0. I did two tests and the only differences between the two are:</p>
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<div> ibrav= 4,<br>
celldm(1)=6.6893,<br>
celldm(3)=1.697,<br>
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2.
<div> ibrav = 0,<br>
A = 3.53600 ,<br>
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<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>
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The first test can run, but the second run reports error message:
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<div> Error in routine set_dft_from_name (1):<br>
conflicting values for icorr<br>
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<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>
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<div><font size="2" face="'Times New Roman'" 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="gmail-m_8701901395781796040r"><span style="color:rgb(117,123,128);font-size:10pt">Sorbonne Université - Case 840 - 4 place Jussieu</span><br>
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<div><span style="font-size:10pt">Barre 2232, étage 2, pièce 11</span><br>
<span style="font-size:10pt">75005 PARIS</span></div>
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<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="gmail-m_8701901395781796040LPNoLP" 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>
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