syml file

Get symmetry lines for band plot and Brillouwin zone plot.

syml.* is generated from ctrl.. syml. is needed for band plot. After generated, you can easily edit syml.* for job_band.

At ecalj/GetSyml, 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

Usage:

Make softlink getsyml.py as getsyml (this is automatically done already). Then getsyml nio or getsyml ctrls.nio This show 3D Brillouin zone together with symmetry lines for band plot. See BZsamples here. The symmetry lines are written into the syml.* file for ecalj. 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

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.

(memo for developer)

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