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.gianno...@uniud.it> Sent: Monday, May 9, 2022 9:42 AM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Cc: Hsin-Yu Ko <hsin-yu...@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-boun...@lists.quantum-espresso.org> on behalf of > Stoppelman, John P <jstoppelm...@gatech.edu> > *Sent:* Monday, May 9, 2022 7:38 AM > *To:* users@lists.quantum-espresso.org <users@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 > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu<http://www.max-centre.eu>) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
