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
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
Sent: Monday, May 9, 2022 9:42 AM
To:
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:
Hello,
Yes, that seems to be the fix. Thank you for the help!
From,
John Stoppelman
From: users On Behalf Of Hsin-Yu Ko
Sent: Monday, May 9, 2022 8:16 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.
Hi John,
Somehow the
Dear Iurii,
Thank you very much for your quick response.
Regards
From: users on behalf of Iurii
TIMROV via users
Sent: Monday, May 9, 2022 6:45 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] An enquiry about momentum transfer in TDDFPT
Dear
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
Dear Elie,
> How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to
> that specific path in the Brillouin zone?
> I was thinking that we can set them equal to the coordinates of the k-points
> along the Gamma -K path
Correct
In the documentation it is written:
Have you looked at PHonon/examples/example03 and followed the procedure
described there?
Paolo
On 09/05/2022 07:46, patrizio.grazi...@cnr.it wrote:
Hello everybody,
I'm experiencing a crash in ph.x but I cannot figure out the reason, so
I ask you some suggestion if possible, please.
I'm
