In addition to the PDOS parsing of data, I believe having a script to parse band structure contribution by particular l,m-pairs (such as p, d, or dz2 orbitals) from elk would be of great help. Using task 22, the .out will give out many lines of particular orbital contributions. A script that can also sum all s, p, d orbital contribution from task 22 would also save up calculation time.
A script to properly plot the data as well would be of great use since data parsing is just part of the job. The output give percentages of a band as they progress in k-space. An example is attached. The contribution of each orbital can shown in a neat way.
In addition to the PDOS parsing of data, I believe having a script to parse band structure contribution by particular l,m-pairs (such as p, d, or dz2 orbitals) from elk would be of great help. Using task 22, the .out will give out many lines of particular orbital contributions. A script that can also sum all s, p, d orbital contribution from task 22 would also save up calculation time.
A script to properly plot the data as well would be of great use since data parsing is just part of the job. The output give percentages of a band as they progress in k-space. An example is attached. The contribution of each orbital can shown in a neat way.