Dear Priyanka,
The error message means that you have an input variable name that is not
recognized (i.e., "x_gamma_interpolation"). I think you probably meant
"x_gamma_extrapolation"
(https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm474). Hope that helps.
Best,
Hs
vdW correction (see
vdw_corr<https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm621>). Perhaps,
it is the lack of this relevant non-covalent interaction that leads to
difficulty in the convergence.
Best,
Hsin-Yu
--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry an
Hi Lucian,
The official git repo of QE is on GitLab instead GitHub. You can download the
latest version (qe-7.1) without an account at:
https://gitlab.com/QEF/q-e/-/tags
Best,
Hsin-Yu
--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University
: ecfixed, qcutz, and q2sigma see:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm406
Hope that helps.
Hsin-Yu
--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University
From: users on behalf of 杨腾
Sent
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: users
o-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
work out of the box on your machine, but it may be an
alternative route.
Best,
Hsin-Yu
--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University
From: users on behalf of Paolo
Giannozzi
Sent: Wednesday, May 4
not affect the correctness of
the underlying electronic structure calculation. As such, it is not a problem
per se; one can always post-process the trajectory to wrap the atoms back into
the unit cell.
Best,
Hsin-Yu
--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and
consult a colleague familiar with ab initio simulations of iron
oxides and iron surfaces to make these decisions.
Best,
Hsin-Yu
--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University
From: users on behalf of
resulting/equilibrated trajectory follows the Boltzman
distribution (independent of ionic mass). However, arbitrary choices of ionic
mass certainly defeat the purpose if the goal is to extract dynamical
properties.
Hope that helps,
Hsin-Yu
--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of
ectronic degrees of
freedom and lead to fluctuations in forces). Nevertheless, detailed
input/output information would be needed for more definitive comments.
Best,
Hsin-Yu
--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University
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