Questions tagged [symmetry]
Questions relating to symmetries and symmetry groups encountered in materials modeling.
112 questions
4 votes
1 answer
103 views
How may I force a point group during geometry optimization on Gaussian09?
I am trying to run a geometry optimization on a molecule and I would like to force it to be of the C2v point group. The input geometry is symmetric about the C2 axis (z-axis), and both σ mirror planes....
- 427
3 votes
0 answers
36 views
How to analyze magnetic ordering for non stoichiometric structure when enumeration reduces symmetry to P1?
I'm working with a non-stoichiometric crystal structure (e.g., with partial occupancies) and I use enumeration tools (like 'Supercell') to generate ordered supercells with full occupancies. However, ...
- 709
3 votes
0 answers
100 views
Using libmsym for symmetrizing Molecular Orbitals
I have written a Hartree-Fock code (mostly as a learning exercise, and to use it as a tool in my lessons) that utilizes the libmsym library (following the advice here) to identify the symmetry of ...
- 5,316
7 votes
1 answer
120 views
How to find the symmetry unique atoms of a molecule with a specified point group by any software or tool?
Suppose, for cyclopropane, the highest point group is D3h. However, I want to define it to its subgroup C2v for my NwChem calculation. But for specifying a different point group NwChem requires the ...
- 71
2 votes
0 answers
64 views
Symmetry of intermediate compositions in solid solution. Finding lowest energy intermediate compositon
I am trying to find lowest energy structure of (PbxZn1-xS) solid solution, I have built a 2x2x2 ZnS supercell(32 Zn atoms) and one by one replacing Zn atoms with Pb atoms to simulate the random ...
4 votes
2 answers
214 views
How to extract ATOMIC_POSITIONS of only symmetry inequivalent atoms after vc-relax calculation?
I am performing vc-relax calculation on 2x2x2 supercell of cubic CsPbI3 with Pb (0,0,0) vacancy. I have used symmetry inequivalent atoms with ...
- 718
3 votes
1 answer
173 views
Bandgap and High Symmetry Points
I have calculated the band structure of a single unit cell of CsPbI3 and obtained the bandgap of 1.18 eV at high symmetry point "R". When I performed a similar calculation on 2x2x2 supercell ...
- 718
1 vote
0 answers
118 views
Using symmetry when calculating phonons with Phonopy (VASP)
I am currently using Phonopy in order to calculate the phonon dispersion of a magnetic insulator via the finite differences approach. I'm following the documetation, and it looks like the INCAR they'...
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