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-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/ 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
