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<p style="margin-top:0;margin-bottom:0">Dear <span>Manjusha</span>,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">If the only difference between two inputs is only the way of defining the ibrav... and one input can run, but not the other...</p>
<p style="margin-top:0;margin-bottom:0">I do not see why you need to know the details of pseudopotentials. They are both Norm conserve pseudopotentials:<br>
</p>
<p style="margin-top:0;margin-bottom:0">###############################</p>
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<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>
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<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+001"<br>
total_psenergy="0.000000000000000E+000"<br>
<br>
</div>
##############################################<br>
<p></p>
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<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>
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<br>
<p></p>
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</p>
<p style="margin-top:0;margin-bottom:0">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.</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>
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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 Manjusha Chugh <chughmanjusha@gmail.com><br>
<b>发送时间:</b> 2018年2月26日 12:47<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>
<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="x_gmail_extra">
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<div>Manjusha<br>
</div>
<div></div>
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</div>
</div>
Postdoctoral Researcher<br>
</div>
<div class="x_gmail_extra">Department of Chemistry<br>
University of Paderborn, Germany<br>
</div>
<div class="x_gmail_extra"><br>
<div class="x_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="x_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>
<p style="margin-top:0px; margin-bottom:0px"><br>
</p>
<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>
<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></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 <br>
</div>
<br>
<p></p>
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</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 class="x_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>
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