| Re: PAO and VPS for Carbon ( No.1 )|
- Date: 2014/11/26 21:40
- Name: Artem Pulkin <firstname.lastname@example.org>
- Hi Kostya,
Sounds like a rhetorical question since meaningful results should not depend on the actual basis set used [provided the basis set is full]. However, you might have noticed that there is a choice of PAOs available for most elements: for carbon those are
i.e. you have some freedom in selecting a basis set you find more suitable. For the details, you are welcome to visit following page
From my point of view,
1. It does make sense to to use a larger cutoff for the PAO than the one for pseudopotential. Since outside the pseudopotential cutoff the atomic wavefunctions still exist and non-zero.
2. You are welcome to test whether particular basis sets in a particular system provide "totally wrong physical results". It may be (spin-orbit gap in graphene) or may not be (elastic properties of graphene) the case, depends on what you expect.
As for your third question, I do not know. Hope prof. Ozaki will answer you soon.
| Re: PAO and VPS for Carbon ( No.2 )|
- Date: 2015/03/17 20:34
- Name: T. Ozaki
The keyword "radial.cutoff.pao" is used only for generation of pseudo-atomic orbitals
(*.pao), and never referred in the generation of pseudopotential (*.vps). In the generation of
pseudopotential (*.vps), an atom is treated as not confined atom but free atom.
Thus, the inconsistency of "radial.cutoff.pao" between *.pao and *.vps does not result in