Issue enabling van der Waals correction in NEB calculations |
- Date: 2025/10/31 08:29
- Name: AY139041
<sindyjuliethr@gmail.com>
- Hello everyone,
I am currently performing NEB calculations in OpenMX to evaluate diffusion barriers of an AlF3 molecule on a graphite surface. The calculations run correctly without van der Waals correction, but when I enable vdW I get an error and the NEB job stops.
Here are the main details of my setup:
OpenMX version: 3.9
Exchange-correlation: GGA-PBE
Pseudopotentials:
Al: Al7.0-s2p2d1 Al_PBE19
C: C6.0-s2p2d1 C_PBE19
F: F6.0-s2p2d1 F_PBE19
System size: 154 atoms (graphite slab + adsorbed AlF₃)
Geometry optimization method: EF
SCF k-points: 5×5×1
NEB k-points: 10×10×1
Cutoff: 180 Ry
NEB setup: MD.Type = NEB, MD.NEB.Number.Images = 8,
When I enable van der Waals, for example:
scf.dftD on # on|off, default=off
version.dftD 3 # 2|3, default=2
DFTD3.damp bj # zero|bj, default=bj
DFTD.Unit AU # Ang|AU
DFTD.rcut_dftD 100.0 # default=100 (DFTD.Unit)
DFTD.cncut_dftD 40 # default=40 (DFTD.Unit)
DFTD.IntDirection 1 1 1 # default=1 1 1 (1:on 0:off)
the calculation immediately stops with an error (no results are produced).
Without the vdW keyword, the NEB calculations run normally.
My question:
Is there any known issue with enabling vdW correction during NEB calculations in OpenMX?
Do I need to:
update to a specific OpenMX version,
modify any NEB-related tags,
or adjust the force evaluation method to ensure vdW forces are included correctly?
If someone has a working NEB input example using DFT-D2 or DFT-D3, that would be extremely helpful.
I would truly appreciate any guidance.
Thank you very much.
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Re: Issue enabling van der Waals correction in NEB calculations