#o+TITLE : Get symmetry lines, along which we make band plot, and Brillouwin zone plot. syml.* is generated from ctrl.*
In this directory, we have getsyml.py, which is based on the seekpath at https://github.com/giovannipizzi/seekpath/ and spglib at https://anaconda.org/conda-forge/spglib
=========================== Requirement and Install:
With python3,
pip install spglib pip install seekpath pip install plotly
=========================== Usage: Make softlink getsyml.py as getsyml. Then >getsyml nio or >getsyml ctrls.nio This show 3D Brillouin zone together with symmetry lines for band plot. The symmetry lines are written into the syml.* file. You can edit syml.* for bandplot by the job_band command. The number of divisions for syml is give by simple algorism, so edit it if necessary.
=========================== Needed citations when we use. In addition to usual ecalj acknowledgement, following citations are required when you make a publication.
1.Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, Comp. Mat. Sci. 128, 140 (2017) 2.You should also cite spglib that is an essential library used in the implementation. https://github.com/atztogo/spglib.git
============ See Lincence.txt for spglib and seekpath.
============ TODO: a.Modify lmchk to write required information to supply reasonable. For example, ndiv (mesh size along lines). b.Numerical accuracy of calculations. np.set_printoptions(precision=16) is not meaningful since we read output of lmchk