ABINIT Discussion Forums

As the title implies I notice some display error of the band structure lines generated by AbinitBandStructureMaker.py using xmgrace.

The overall trend of band structure agrees well with the reference. However there is some problem when there is intersection of lines. Two lines that are suppose to be intersecting as shown in reference appear to be split off instead. The overall trend after the intersecting point is correct; just the area around the point has problem.

The reference I used for the band diagram:
https://wiki.alcf.anl.gov/wparker/images/c/ca/Bands_p4mm_BaTiO3_pbe_uspp.png

The agr file is attached below (I change it to .log extension so the file can be attached).

Thank you.

Can you point out one point ? With a quick glance I can not see much differences except the number of bands you included

Jordan

One of the noticeable region is at X-R path below the fermi line, where there are several intersections of lines.
They appear the same at a quick glance, but if the image from agr file is zoomed in then weird interconnections will appear.
I am not sure whether it is due to my graphic configuration or the script itself, as I am not familiar with visualization coding.

Thanks.