<div dir="auto"><div data-smartmail="gmail_signature" dir="auto">aromkcywavwfuy = atomic wavefunctions, sorry for the mistake </div><div class="gmail_extra" dir="auto"><div class="gmail_quote"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div class="quoted-text"><br><br><div data-smartmail="gmail_signature">-- <br>Lorenzo Paulatto<br>Written on a virtual keyboard with real fingers</div></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div class="elided-text">On Feb 28, 2018 13:24, "Giovanni Cantele" <<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>> wrote:<br type="attribution"></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="elided-text"><div style="word-wrap:break-word;line-break:after-white-space"><div style="word-wrap:break-word;line-break:after-white-space">Could you provide BOTH input files and pseudo potentials? I would try to reproduce the error. You might not see the need of it, but similarly from the information you provided<div>I cannot see why the error should show up in one case, but not in the other!</div><div><br></div><div>Giovanni</div><div><br><div><br><blockquote type="cite"><div>On 26 Feb 2018, at 16:17, Zhou Jianqiang <<a href="mailto:jqzhou_hit@hotmail.com" target="_blank">jqzhou_hit@hotmail.com</a>> wrote:</div><br class="m_4112473651018558566m_8934775321057554199Apple-interchange-newline"><div><div id="m_4112473651018558566m_8934775321057554199divtagdefaultwrapper" dir="ltr" style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><div style="margin-top:0px;margin-bottom:0px">Dear<span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span><span>Manjusha</span>,</div><div style="margin-top:0px;margin-bottom:0px"><br></div><div style="margin-top:0px;margin-bottom:0px">If the only difference between two inputs is only the way of defining the ibrav... and one input can run, but not the other...</div><div style="margin-top:0px;margin-bottom:0px">I do not see why you need to know the details of pseudopotentials. They are both Norm conserve pseudopotentials:<br></div><div style="margin-top:0px;margin-bottom:0px">##############################<wbr>#</div><p style="margin-top:0px;margin-bottom:0px"></p><div><UPF version="2.0.1"><br> <PP_INFO><br> Generated using FHI98PP, converted with fhi2upf.x v.5.0.2<br> Author: unknown<br> Generation date: unknown<br> Pseudopotential type: SL<br> Element: Ti<br> Functional: PBE<br><br> Suggested minimum cutoff for wavefunctions: 0. Ry<br> Suggested minimum cutoff for charge density: 0. Ry<br> The Pseudo was generated with a Non-Relativistic Calculation<br> L component and cutoff radius for Local Potential: 3 0.0000<br><br> Valence configuration:<br> nl pn l occ Rcut Rcut US E pseu<br> 3s 3 0 2.00 0.000 0.000 0.000000<br> 3p 3 1 6.00 0.000 0.000 0.000000<br> 3d 3 2 1.00 0.000 0.000 0.000000<br> 4s 4 0 0.00 0.000 0.000 0.000000<br><br> Generation configuration: not available.<br> Comment:<br> OPIUM generated Ti potential<br> </PP_INFO><br> <!-- <wbr> --><br> <!-- END OF HUMAN READABLE SECTION --><br> <!-- <wbr> --><br> <PP_HEADER generated="Generated using FHI98PP, converted with fhi2upf.x v.5.0.2"<br> author="unknown"<br> date="unknown"<br> comment="OPIUM generated Ti potential"<br> element="Ti"<br> pseudo_type="SL"<br> relativistic="no"<br> is_ultrasoft="F"<br> is_paw="F"<br> is_coulomb="F"<br> has_so="F"<br> has_wfc="F"<br> has_gipaw="F"<br> paw_as_gipaw="F"<br> core_correction="F"<br> functional="PBE"<br> z_valence="1.200000000000000E+<wbr>001"<br> total_psenergy="0.000000000000<wbr>000E+000"<br><br></div>##############################<wbr>################<br><p style="margin-top:0px;margin-bottom:0px"></p><p style="margin-top:0px;margin-bottom:0px"></p><div><PP_INFO><br>Generated using "atomic" code by A. Dal Corso (espresso distribution)<br>Author: anonymous Generation date: 8Jan2010<br>Se<br> 1 The Pseudo was generated with a Scalar-Relativistic Calculation<br> 1 2.1000000E+00 L component and cutoff radius for Local Potential<br>nl pn l occ Rcut Rcut US E pseu<br>4S 1 0 2.00 2.10000000000 2.10000000000 -1.99042978710<br>4D 3 2 0.00 3.00000000000 3.00000000000 -0.25704515963<br>4P 2 1 3.00 2.10000000000 2.10000000000 -1.14575629398<br></PP_INFO><br><br><br><PP_HEADER><br> 0 Version Number<br> Se Element<br> NC Norm - Conserving pseudopotential<br> F Nonlinear Core Correction<br> SLA PZ NOGX NOGC PZ Exchange-Correlation functional<br> 6.00000000000 Z valence<br> -17.94436097843 Total energy<br> 0.000 0.000 Suggested cutoff for wfc and rho<br> 2 Max angular momentum component<br> 1211 Number of points in mesh<br> 3 2 Number of Wavefunctions, Number of Projectors<br> Wavefunctions nl l occ<br> 4S 0 2.00<br> 4P 1 3.00<br> 4D 2 0.00<br></PP_HEADER><br><br></div><br><p style="margin-top:0px;margin-bottom:0px"></p><div style="margin-top:0px;margin-bottom:0px"><br></div><div style="margin-top:0px;margin-bottom:0px">Here I also attached the report from a vimdiff between the two inputs. When ibrav=4, it can run. but if I put ibrav=0, and put cell parameters by hand, it does not.</div><div style="margin-top:0px;margin-bottom:0px"><br></div><div style="margin-top:0px;margin-bottom:0px">Many thanks!</div><div style="margin-top:0px;margin-bottom:0px"><br></div><div style="margin-top:0px;margin-bottom:0px">Sky<br></div><div style="margin-top:0px;margin-bottom:0px"><br></div><div style="margin-top:0px;margin-bottom:0px"><br></div><div id="m_4112473651018558566m_8934775321057554199Signature"><div id="m_4112473651018558566m_8934775321057554199divtagdefaultwrapper" dir="ltr" style="font-size:12pt;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 class="m_4112473651018558566m_8934775321057554199r"><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_4112473651018558566m_8934775321057554199LPNoLP" 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:01%2069%2033%2044%2085" value="+33169334485" target="_blank">+33 (0)1 69 33 44 85</a></font></i></div></div></div><br><br><div><hr style="display:inline-block;width:986.859375px"><div id="m_4112473651018558566m_8934775321057554199divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt"><b>发件人:</b><span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span><a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.or<wbr>g</a><span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span><<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> 代表 Manjusha Chugh <<a href="mailto:chughmanjusha@gmail.com" target="_blank">chughmanjusha@gmail.com</a>><br><b>发送时间:</b><span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span>2018年2月26日 12:47<br><b>收件人:</b><span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span>PWSCF Forum<br><b>主题:</b><span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span>Re: [Pw_forum] PW input ibrav = 0</font><div> </div></div><div><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="m_4112473651018558566m_8934775321057554199x_gmail_extra"><div><div class="m_4112473651018558566m_8934775321057554199x_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="m_4112473651018558566m_8934775321057554199x_gmail_extra">Department of Chemistry<br>University of Paderborn, Germany<br></div><div class="m_4112473651018558566m_8934775321057554199x_gmail_extra"><br><div class="m_4112473651018558566m_8934775321057554199x_gmail_quote">On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang<span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span><span dir="ltr"><<a href="mailto:jqzhou_hit@hotmail.com" target="_blank">jqzhou_hit@hotmail.<wbr>com</a>></span><span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span>wrote:<br><blockquote class="m_4112473651018558566m_8934775321057554199x_gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div id="m_4112473651018558566m_8934775321057554199x_gmail-m_8701901395781796040divtagdefaultwrapper" dir="ltr" style="font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><div style="margin-top:0px;margin-bottom:0px">Dear Developers,</div><div style="margin-top:0px;margin-bottom:0px"><br></div><div 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:</div><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:0px;margin-bottom:0px"></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 style="margin-top:0px;margin-bottom:0px"></p><p style="margin-top:0px;margin-bottom:0px"></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<span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span><br></div><br><p style="margin-top:0px;margin-bottom:0px"></p><div style="margin-top:0px;margin-bottom:0px"><br></div><div id="m_4112473651018558566m_8934775321057554199x_gmail-m_8701901395781796040Signature"><div id="m_4112473651018558566m_8934775321057554199x_gmail-m_8701901395781796040divtagdefaultwrapper" dir="ltr" style="font-size:12pt;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 class="m_4112473651018558566m_8934775321057554199x_gmail-m_8701901395781796040r"><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_4112473651018558566m_8934775321057554199x_gmail-m_8701901395781796040LPNoLP" 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 :<span class="m_4112473651018558566m_8934775321057554199Apple-converted-space"> </span><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></div></div><br>______________________________<wbr>_________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></blockquote></div><br></div></div></div></div></div><span id="m_4112473651018558566m_8934775321057554199cid:666343AC-61A0-42AC-A6A4-E9620C1DE7C5"><vimdiff-QE.png></span><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;float:none;display:inline!important">______________<wbr>______________________________<wbr>___</span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;float:none;display:inline!important">Pw_forum mailing list</span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="mailto:Pw_forum@pwscf.org" style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" target="_blank">Pw_forum@pwscf.org</a><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="http://pwscf.org/mailman/listinfo/pw_forum" style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a></div></blockquote></div><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: <a href="tel:+39%20081%20676910" value="+39081676910" target="_blank">+39 081 676910</a><br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/ri<wbr>d/A-1951-2009</a><br>Web page: <a href="http://people.fisica.unina.it/~cantele" target="_blank">http://people.fisica.unina.it/<wbr>~cantele</a><br></div>
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