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

[Hsin-Yu Ko]

Hi John,

Somehow the documentation is inconsistent with the source code. I did a quick search in `Modules/set_vdw_corr.f90` and found the following:
```
$ grep -n -C 3 MBD Modules/set_vdw_corr.f90
30-  CASE( 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' )
31-     ts_vdw = .TRUE.
32-
33:  CASE( 'MBD', 'mbd', 'many-body-dispersion' )
34-     ts_vdw = .TRUE.
35-     mbd_vdw = .TRUE.
36-
```

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

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/ 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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220509/431299b9/attachment.html>