[QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

[Hsin-Yu Ko]

Thanks, Paolo! I also submitted a quick patch to the Gitlab repo for your consideration.

--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University

________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Monday, May 9, 2022 9:42 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Cc: Hsin-Yu Ko <hsin-yu.ko at cornell.edu>
Subject: Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

On 09/05/2022 14:15, Hsin-Yu Ko wrote:

> Please try vdw_corr = 'mbd' instead, and I will check if the
> documentation in the development version has been fixed.

the documentation is still incomplete and lists 'mbd_vdw' and 'many-body
dispersion' as only possibilities, but the code had been meanwhile fixed
and it recognizes both now:

$ grep MBD q-e-dev/Modules/set_vdw_corr.f90
   CASE( 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' )

Paolo

>
> Thank you,
> Hsin-Yu
>
> --
> Hsin-Yu Ko
> Postdoctoral Research Fellow
> Department of Chemistry and Chemical Biology
> Cornell University
>
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Stoppelman, John P <jstoppelman3 at gatech.edu>
> *Sent:* Monday, May 9, 2022 7:38 AM
> *To:* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *Subject:* [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr):
> mbd_vdw.
>
> Hello,
>
> I downloaded and compiled Quantum Espresso 7.0 from
> https://www.quantum-espresso.org/download-page/
> <https://www.quantum-espresso.org/download-page/> and compiled using
> ‘./configure’ and ‘make all’. When I include the option:
>
> vdw_corr         = 'mbd_vdw'
>
> in my input file for pw.x I get the warning:
>
>       Message from routine set_vdw_corr:
>
>       WARNING: unknown vdw correction (vdw_corr): mbd_vdw. No vdw
> correction used.
>
> 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.
>
> Thanks for any potential help,
>
> John Stoppelman
>
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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