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Thanks, Paolo! I also submitted a quick patch to the Gitlab repo for your consideration.<br>
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<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Hsin-Yu Ko</span></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Postdoctoral Research Fellow<br>
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<span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Department of Chemistry and Chemical Biology<br>
</span></span><span><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Cornell University</span></span></span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Monday, May 9, 2022 9:42 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Cc:</b> Hsin-Yu Ko <hsin-yu.ko@cornell.edu><br>
<b>Subject:</b> Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.</font>
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<div class="PlainText">On 09/05/2022 14:15, Hsin-Yu Ko wrote:<br>
<br>
> Please try vdw_corr = 'mbd' instead, and I will check if the <br>
> documentation in the development version has been fixed.<br>
<br>
the documentation is still incomplete and lists 'mbd_vdw' and 'many-body <br>
dispersion' as only possibilities, but the code had been meanwhile fixed <br>
and it recognizes both now:<br>
<br>
$ grep MBD q-e-dev/Modules/set_vdw_corr.f90<br>
CASE( 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' )<br>
<br>
Paolo<br>
<br>
> <br>
> Thank you,<br>
> Hsin-Yu<br>
> <br>
> -- <br>
> Hsin-Yu Ko<br>
> Postdoctoral Research Fellow<br>
> Department of Chemistry and Chemical Biology<br>
> Cornell University<br>
> <br>
> ------------------------------------------------------------------------<br>
> *From:* users <users-bounces@lists.quantum-espresso.org> on behalf of <br>
> Stoppelman, John P <jstoppelman3@gatech.edu><br>
> *Sent:* Monday, May 9, 2022 7:38 AM<br>
> *To:* users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
> *Subject:* [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): <br>
> mbd_vdw.<br>
> <br>
> Hello,<br>
> <br>
> I downloaded and compiled Quantum Espresso 7.0 from <br>
> <a href="https://www.quantum-espresso.org/download-page/">https://www.quantum-espresso.org/download-page/</a>
<br>
> <<a href="https://www.quantum-espresso.org/download-page/">https://www.quantum-espresso.org/download-page/</a>> and compiled using
<br>
> ‘./configure’ and ‘make all’. When I include the option:<br>
> <br>
> vdw_corr = 'mbd_vdw'<br>
> <br>
> in my input file for pw.x I get the warning:<br>
> <br>
> Message from routine set_vdw_corr:<br>
> <br>
> WARNING: unknown vdw correction (vdw_corr): mbd_vdw. No vdw <br>
> correction used.<br>
> <br>
> Is there something I’m missing for compiling libmbd with Quantum <br>
> Espresso? I see ‘make’ does create a directory in qe-7.0 called MBD <br>
> which seems to contain the source code for libmbd. Is there any other <br>
> step I need to take? My linux OS is RHEL 7.9 for reference.<br>
> <br>
> Thanks for any potential help,<br>
> <br>
> John Stoppelman<br>
> <br>
> <br>
> _______________________________________________<br>
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<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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