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
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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
_______________________________________________
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
