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<p class="MsoNormal">Hello,<o:p></o:p></p>
<p class="MsoNormal">Yes, that seems to be the fix. Thank you for the help!<o:p></o:p></p>
<p class="MsoNormal">From,<o:p></o:p></p>
<p class="MsoNormal">John Stoppelman<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b>From:</b> users <users-bounces@lists.quantum-espresso.org>
<b>On Behalf Of </b>Hsin-Yu Ko<br>
<b>Sent:</b> Monday, May 9, 2022 8:16 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">Hi John,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">Somehow the documentation is inconsistent with the source code. I did a quick search in `Modules/set_vdw_corr.f90` and found the following:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">```<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">$ grep -n -C 3 MBD Modules/set_vdw_corr.f90
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">30- CASE( 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' )<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">31- ts_vdw = .TRUE.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">32-<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">33: CASE( 'MBD', 'mbd', 'many-body-dispersion' )<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">34- ts_vdw = .TRUE.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">35- mbd_vdw = .TRUE.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">36-<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">```<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">Please try vdw_corr = 'mbd' instead, and I will check if the documentation in the development version has been fixed.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">Thank you,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">Hsin-Yu<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:#888888">-- <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Georgia",serif;color:#666666">Hsin-Yu Ko</span><span style="font-size:12.0pt;color:#888888"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Georgia",serif;color:#666666">Postdoctoral Research Fellow</span><span style="font-size:12.0pt;color:#888888"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Georgia",serif;color:#666666">Department of Chemistry and Chemical Biology<br>
Cornell University</span><span style="font-size:12.0pt;color:#888888"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">From:</span></b><span style="color:black"> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> on behalf of Stoppelman, John P <<a href="mailto:jstoppelman3@gatech.edu">jstoppelman3@gatech.edu</a>><br>
<b>Sent:</b> Monday, May 9, 2022 7:38 AM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.</span>
<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="xmsonormal">Hello,<o:p></o:p></p>
<p class="xmsonormal">I downloaded and compiled Quantum Espresso 7.0 from <a href="https://www.quantum-espresso.org/download-page/">
https://www.quantum-espresso.org/download-page/</a> and compiled using ‘./configure’ and ‘make all’. When I include the option:
<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">vdw_corr = 'mbd_vdw'<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">in my input file for pw.x I get the warning: <o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal"> Message from routine set_vdw_corr:<o:p></o:p></p>
<p class="xmsonormal"> WARNING: unknown vdw correction (vdw_corr): mbd_vdw. No vdw correction used.<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
<p class="xmsonormal">Is there something I’m missing for compiling libmbd with Quantum Espresso? I see ‘make’ does create a directory in qe-7.0 called MBD which seems to contain the source code for libmbd. Is there any other step I need to take? My linux OS
is RHEL 7.9 for reference.<o:p></o:p></p>
<p class="xmsonormal">Thanks for any potential help,<o:p></o:p></p>
<p class="xmsonormal">John Stoppelman<o:p></o:p></p>
<p class="xmsonormal"> <o:p></o:p></p>
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