<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">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 class="">I cannot see why the error should show up in one case, but not in the other!</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">On 26 Feb 2018, at 16:17, Zhou Jianqiang <<a href="mailto:jqzhou_hit@hotmail.com" class="">jqzhou_hit@hotmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div id="divtagdefaultwrapper" 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; -webkit-text-stroke-width: 0px; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear<span class="Apple-converted-space"> </span><span class="">Manjusha</span>,</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">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;" class="">I do not see why you need to know the details of pseudopotentials. They are both Norm conserve pseudopotentials:<br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">###############################</div><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div class=""><UPF version="2.0.1"><br class=""> <PP_INFO><br class=""> Generated using FHI98PP, converted with fhi2upf.x v.5.0.2<br class=""> Author: unknown<br class=""> Generation date: unknown<br class=""> Pseudopotential type: SL<br class=""> Element: Ti<br class=""> Functional: PBE<br class=""><br class=""> Suggested minimum cutoff for wavefunctions: 0. Ry<br class=""> Suggested minimum cutoff for charge density: 0. Ry<br class=""> The Pseudo was generated with a Non-Relativistic Calculation<br class=""> L component and cutoff radius for Local Potential: 3 0.0000<br class=""><br class=""> Valence configuration:<br class=""> nl pn l occ Rcut Rcut US E pseu<br class=""> 3s 3 0 2.00 0.000 0.000 0.000000<br class=""> 3p 3 1 6.00 0.000 0.000 0.000000<br class=""> 3d 3 2 1.00 0.000 0.000 0.000000<br class=""> 4s 4 0 0.00 0.000 0.000 0.000000<br class=""><br class=""> Generation configuration: not available.<br class=""> Comment:<br class=""> OPIUM generated Ti potential<br class=""> </PP_INFO><br class=""> <!-- --><br class=""> <!-- END OF HUMAN READABLE SECTION --><br class=""> <!-- --><br class=""> <PP_HEADER generated="Generated using FHI98PP, converted with fhi2upf.x v.5.0.2"<br class=""> author="unknown"<br class=""> date="unknown"<br class=""> comment="OPIUM generated Ti potential"<br class=""> element="Ti"<br class=""> pseudo_type="SL"<br class=""> relativistic="no"<br class=""> is_ultrasoft="F"<br class=""> is_paw="F"<br class=""> is_coulomb="F"<br class=""> has_so="F"<br class=""> has_wfc="F"<br class=""> has_gipaw="F"<br class=""> paw_as_gipaw="F"<br class=""> core_correction="F"<br class=""> functional="PBE"<br class=""> z_valence="1.200000000000000E+001"<br class=""> total_psenergy="0.000000000000000E+000"<br class=""><br class=""></div>##############################################<br class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div class=""><PP_INFO><br class="">Generated using "atomic" code by A. Dal Corso (espresso distribution)<br class="">Author: anonymous Generation date: 8Jan2010<br class="">Se<br class=""> 1 The Pseudo was generated with a Scalar-Relativistic Calculation<br class=""> 1 2.1000000E+00 L component and cutoff radius for Local Potential<br class="">nl pn l occ Rcut Rcut US E pseu<br class="">4S 1 0 2.00 2.10000000000 2.10000000000 -1.99042978710<br class="">4D 3 2 0.00 3.00000000000 3.00000000000 -0.25704515963<br class="">4P 2 1 3.00 2.10000000000 2.10000000000 -1.14575629398<br class=""></PP_INFO><br class=""><br class=""><br class=""><PP_HEADER><br class=""> 0 Version Number<br class=""> Se Element<br class=""> NC Norm - Conserving pseudopotential<br class=""> F Nonlinear Core Correction<br class=""> SLA PZ NOGX NOGC PZ Exchange-Correlation functional<br class=""> 6.00000000000 Z valence<br class=""> -17.94436097843 Total energy<br class=""> 0.000 0.000 Suggested cutoff for wfc and rho<br class=""> 2 Max angular momentum component<br class=""> 1211 Number of points in mesh<br class=""> 3 2 Number of Wavefunctions, Number of Projectors<br class=""> Wavefunctions nl l occ<br class=""> 4S 0 2.00<br class=""> 4P 1 3.00<br class=""> 4D 2 0.00<br class=""></PP_HEADER><br class=""><br class=""></div><br class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">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;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">Many thanks!</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">Sky<br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div id="Signature" class=""><div id="divtagdefaultwrapper" 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;" class=""><div class=""><font size="2" color="#333333" face="'Times New Roman'" class=""><span style="line-height: 18px;" class=""><i class="">--------------------------------------------------------------------------------------------------</i></span></font></div><div class=""><span style="line-height: 21px;" class=""><i class=""><font size="2" class=""><span style="font-size: 10pt;" class="">Jianqiang (Sky) ZHOU</span></font></i></span></div><span style="font-size: 10pt;" class=""></span><div class=""><span style="line-height: 21px;" class=""><i class=""><font size="2" class=""><span style="font-size: 10pt;" class="">European Theoretical Spectroscopy Facility</span><br class=""><span style="font-size: 10pt;" class="">Institut des NanoSciences de Paris (INSP)</span><br class=""></font></i><i class=""><font size="2" class=""><h3 class="r"><span style="color: rgb(117, 123, 128); font-size: 10pt;" class="">Sorbonne Université - Case 840 - 4 place Jussieu</span><br class=""></h3></font></i></span><span style="line-height: 21px;" class=""><i class=""><font size="2" class=""><div class=""><span style="font-size: 10pt;" class="">Barre 2232, étage 2, pièce 11</span><br class=""><span style="font-size: 10pt;" class="">75005 PARIS</span></div></font></i></span></div><div class=""><i style="line-height: 21px; font-size: 12pt;" class=""><font size="2" class=""><a href="https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu" target="_blank" id="LPNoLP" style="color: rgb(0, 104, 207);" class="">http://etsf.polytechnique.fr/People/Sky</a></font></i></div><div class=""><i style="line-height: 21px; font-size: 12pt;" class=""><font size="2" class="">tel : +33 (0)1 69 33 44 85</font></i></div></div></div><br class=""><br class=""><div style="" class=""><hr tabindex="-1" style="display: inline-block; width: 986.859375px;" class=""><div id="divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">发件人:</b><span class="Apple-converted-space"> </span><a href="mailto:pw_forum-bounces@pwscf.org" class="">pw_forum-bounces@pwscf.org</a><span class="Apple-converted-space"> </span><<a href="mailto:pw_forum-bounces@pwscf.org" class="">pw_forum-bounces@pwscf.org</a>> 代表 Manjusha Chugh <<a href="mailto:chughmanjusha@gmail.com" class="">chughmanjusha@gmail.com</a>><br class=""><b class="">发送时间:</b><span class="Apple-converted-space"> </span>2018年2月26日 12:47<br class=""><b class="">收件人:</b><span class="Apple-converted-space"> </span>PWSCF Forum<br class=""><b class="">主题:</b><span class="Apple-converted-space"> </span>Re: [Pw_forum] PW input ibrav = 0</font><div class=""> </div></div><div class=""><div dir="ltr" class=""><div class=""><div class="">Hello<br class=""><br class=""></div>Can you please provide more details, like which pseudopotentials you are using, and also the ATOMIC POSITIONS?<br class=""><br class=""></div>Thank you<br class=""><br class=""><div class="x_gmail_extra"><div class=""><div class="x_gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class="">Manjusha<br class=""></div><div class=""></div></div></div></div></div></div>Postdoctoral Researcher<br class=""></div><div class="x_gmail_extra">Department of Chemistry<br class="">University of Paderborn, Germany<br class=""></div><div class="x_gmail_extra"><br class=""><div class="x_gmail_quote">On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang<span class="Apple-converted-space"> </span><span dir="ltr" class=""><<a href="mailto:jqzhou_hit@hotmail.com" target="_blank" class="">jqzhou_hit@hotmail.com</a>></span><span class="Apple-converted-space"> </span>wrote:<br class=""><blockquote class="x_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" class=""><div id="x_gmail-m_8701901395781796040divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Developers,</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">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;" class=""><li class=""> <div class=""> ibrav= 4,<br class=""> celldm(1)=6.6893,<br class=""> celldm(3)=1.697,<br class=""><br class=""></div>2. <div class=""> ibrav = 0,<br class=""> A = 3.53600 ,<br class=""></div></li></ol><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div class="">CELL_PARAMETERS {alat}<br class=""> 0.866025403784439 -0.500000000000000 0.000000000000000<br class=""> 0.000000000000000 1.000000000000000 0.000000000000000<br class=""> 0.000000000000000 0.000000000000000 1.697963800904977<br class=""><br class=""></div>The first test can run, but the second run reports error message:<p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div class=""> Error in routine set_dft_from_name (1):<br class=""> conflicting values for icorr<br class=""><br class=""><br class="">Can someone tell me the reason? I am using "<span class=""> Program PWSCF v.6.2</span>".<br class=""><br class="">Many thanks!<br class=""><br class="">Sky<span class="Apple-converted-space"> </span><br class=""></div><br class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div id="x_gmail-m_8701901395781796040Signature" class=""><div id="x_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;" class=""><div class=""><font size="2" color="#333333" face="'Times New Roman'" class=""><span style="line-height: 18px;" class=""><i class="">------------------------------<wbr class="">------------------------------<wbr class="">------------------------------<wbr class="">--------</i></span></font></div><div class=""><span style="line-height: 21px;" class=""><i class=""><font size="2" class=""><span style="font-size: 10pt;" class="">Jianqiang (Sky) ZHOU</span></font></i></span></div><span style="font-size: 10pt;" class=""></span><div class=""><span style="line-height: 21px;" class=""><i class=""><font size="2" class=""><span style="font-size: 10pt;" class="">European Theoretical Spectroscopy Facility</span><br class=""><span style="font-size: 10pt;" class="">Institut des NanoSciences de Paris (INSP)</span><br class=""></font></i><i class=""><font size="2" class=""><h3 class="x_gmail-m_8701901395781796040r"><span style="color: rgb(117, 123, 128); font-size: 10pt;" class="">Sorbonne Université - Case 840 - 4 place Jussieu</span><br class=""></h3></font></i></span><span style="line-height: 21px;" class=""><i class=""><font size="2" class=""><div class=""><span style="font-size: 10pt;" class="">Barre 2232, étage 2, pièce 11</span><br class=""><span style="font-size: 10pt;" class="">75005 PARIS</span></div></font></i></span></div><div class=""><i style="line-height: 21px; font-size: 12pt;" class=""><font size="2" class=""><a href="https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu" id="x_gmail-m_8701901395781796040LPNoLP" target="_blank" style="color: rgb(0, 104, 207);" class="">http://etsf.polytechnique.fr/<wbr class="">People/Sky</a></font></i></div><div class=""><i style="line-height: 21px; font-size: 12pt;" class=""><font size="2" class="">tel :<span class="Apple-converted-space"> </span><a href="tel:+33%201%2069%2033%2044%2085" value="+33169334485" target="_blank" class="">+33 (0)1 69 33 44 85</a></font></i></div></div></div></div></div><br class="">______________________________<wbr class="">_________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class=""><a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank" class="">http://pwscf.org/mailman/<wbr class="">listinfo/pw_forum</a><br class=""></blockquote></div><br class=""></div></div></div></div></div><span id="cid:666343AC-61A0-42AC-A6A4-E9620C1DE7C5" class=""><vimdiff-QE.png></span><span style="font-family: Helvetica; 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<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; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.fisica.unina.it/~cantele" class="">http://people.fisica.unina.it/~cantele</a><br class=""></div>
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