| Re: Higher Bond length of Arsenous acid ( No.1 )|
- Date: 2019/11/10 20:55
- Name: Jhon W. Gonzalez
- You should try changing the type of approach to van der Waals interaction. Try changing version.dftD=3 to D2.
Also, DFTD.IntDirection 0 0 0 means no vdW correction.
scf.dftD onDFT.scale8 0.7875
DFTD.IntDirection 0 0 0
scf.dftD on # on|off, default=off
version.dftD 2 # 2|3, default=2
| Re: Higher Bond length of Arsenous acid ( No.2 )|
- Date: 2019/12/18 18:20
- Name: T. Ozaki
I have found only a single paper reporting the optimized structure of arsenous acid
in the C1-symmetry using SIESTA with the GGA-PBE functional that you also used:
Marc Blanchard, Kate Wright, Julian D. Gale, and C. Richard A. Catlow,
J. Phys. Chem. C 2007, 111, 30, 11390-11396.
In Table 6 in the paper above, we see the bond length you may have referred in your post.
However, I do not see any information about the basis functions used for the calculations,
although the comparison of basis functions is shown for the case of lattice parameter for pyritein
in Table 2 in the same paper.
So, it would be difficult to conclude the origin of the discrepancy between SIESTA and OpenMX,
where the discrepancy might be attributed to pseudopotentials, basis functions, and/or numerical
If you really want to fix the problem, more systematic calculations including all electron
calculations might be needed.