lattice_type is not complete - Githubissues

materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

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lattice_type is not complete #540

Closed wangnumber14 closed 7 years ago

wangnumber14 commented 7 years ago

<When reporting bugs/issues, please supply the following information. If this is a feature request, please simply state the requested feature.>

System

Pymatgen version: <4.5.7.>
Python version: <Only 2.7. and 3. supported.>

Summary

In the source code, pymatgen.symmetry.bandstructure.py, it gives all the HighSymmKpath, while when I use this code, I find one mistake.

When "A" or "B" in the apg_symbol, the kpath is not supplied.

Can this type of lattice type be supplied?

Example code

<Example code generating error>

Error message

<Error message>

Suggested solution (if any)

<If you have a suggestion on how to solve the issue, you may write it here.>

Files (if any)

<If input files are needed to reproduce the error, please provide either links (e.g., Dropbox or GDrive) for large files or simply paste the file below for small files.>

<contents of file 1>

hautierg commented 7 years ago

Our approach for high symmetry k-point follows what is proposed by Setyawan et al.: Setyawan, W.; Curtarolo, S. Comput. Mater. Sci. 2010, 49 (2), 299–312. There the face centered A and B representations are not considered. This is only a representation and those are not recommended by the crystallographic community as far as I know. I would suggest that you "standardize" the cell of your material to bring it back to a standard crystallographic representation and use that cell for your band structure (using get_primitive_standard_structure).

I will try to change the code to throw a more explicit warning or exception when the setting is A or B...