soft:siman:dos
Siman has siman.dos_functions module with the main function plot_dos() which is used to plot DOS. It has extended functionality. See Tutorial here:
In addition to that there is a method dos() available in siman.core.Calculation() class. Below is an example of how to use it. Possible orbitals: 's', 'p', 'p6' - p for surrounding 6 oxygen atoms, 'd'
cl = db[name, set, 1]
cl.dos(iatoms = [35,38], x_nbins = None, ylim =(-1, 1), orbitals = 'sp6d',
xlim = (-8, 6), fontsize = 13, corner_letter = 0, image_name = 'dos/LFN025', fig_format = 'pdf')
soft/siman/dos.txt · Last modified: 2025/08/19 17:16 by d.aksenov