9
votes
Inconsistencies in a famous point group table
After hours of conversation with three participants including me, I can make the following conclusions.
Answer to the question
It's likely an unintentional "error" in the publication. In ...
- 33.6k
6
votes
Computing the rotational entropy in RRHO approximation
The symmetry number is the order (number of symmetry elements) of the rotational subgroup of the molecular point group. I.e. the rotational subgroup of $C_{2v}$ is $C_2$, the rotational subgroup of $...
- 1,311
5
votes
Accepted
How to determine dimensionality of a structure with pymatgen?
Yes you can indeed identify a crystsal structure's dimensionality in pymatgen. This is done by pymatgen.analysis.dimensionality.get_dimensionality_gorai, which ...
- 1,550
5
votes
Computing the rotational entropy in RRHO approximation
The argument "a slightly perturbed benzene molecule has an entropy that differs a lot from the entropy of the equilibrium structure" does not hold, because entropies are only defined for ...
- 9,076
4
votes
Can a tool “Set space group” be useful?
Determining space group symmetry is really useful when going between a CIF (which typically only includes the symmetry-unique atoms) and a calculation (which typically includes all atoms in the unit ...
- 9,045
4
votes
About high-symmetry points in the first Brillouin zone of space group R-3m
As described on the paper, the system presents a hexagonal unit cell. From the paper recommended by @MathJacky (if you don't have access to the published paper, there is an arXiv version), we have ...
- 22.3k
3
votes
Accepted
How do I know which is the asymmetric unit of a unit cell?
I recommend you to take a look at the Bilbao Crystallographic Server. There are several tools can help you.
One of them is inside the Space-group symmetry section. Specifically the Wyckoff Positions ...
- 22.3k
2
votes
Accepted
UseSym Keyword in ORCA fails to find appropriate number of SALCs
As you said, your initial geometry may be on the verge of satisfying and not satisfying the Cs symmetry under ORCA's default threshold. Also note that although the molecule should eventually reach ...
- 9,076
2
votes
How to find magnetic materials in terms of magnetic point groups?
Finally, I figured out how to arrive at that. The way I found is using the MAGNDATA database.
Just by choosing the parent space group, for example, hexagonal, you can obtain many structures, listed in ...
- 14.9k
1
vote
Accepted
Electronic structure of s-indacene
Never trust a result obtained with a single density functional. You should perform calculations also with other types of functionals and see if you get a similar answer.
The molecule in question is ...
- 18k
1
vote
When we can justify the response to be hold in terms of symmetry?
The first part:
Eq.(1) manifest the conductivity $\sigma_{abc}$ is a $\mathcal{T}$-odd and $\mathcal{P}$-odd tensor, which indicates that Eq.(1) can not appear in systems with $\mathcal{T}$-symmetry ...
- 14.9k
1
vote
Symmetry for the low-energy effective model of Weyl semimetal
I find the answer just by reading this paper:https://www.science.org/doi/epdf/10.1126/science.aav2873.
For the simplest magnetic WSM, we just have two Weyl points, which are related by inversion ...
- 14.9k
1
vote
Accepted
What is the best cell shape to calculate the energy of a free atom with a periodic DFT code (VASP)?
In the end, the OP did the following:
"take a unit cell of the bulk of that metal, calculate its energy and then divide it by the number of atoms in the unit cell. "
The question can stay ...
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