Hi,
This is just a quick question regarding how much of a BSE (XAS) calculation I need to run if i want to change the amount of "transitions" involved.
I have a large system that I am working on and I need to produce an spectra from Exciting. The problem I am having at the moment is that I need to be carefully when selecting the energy window/nstlxas which obviously increasing the size of the calculation. However I have 6 slightly different structures that I am running and need to get the range of the spectra comparable to my experimental data, which has meant i have needed to run each structure a number of times, which each slowly increasing the range to get what I need.
My question is, to save me time, is it possible to change the range of the spectra and then only run part of the BSE (XAS) calculation, or do I need to run the whole calculation each time i change the energy window/nstlxas ranges?
Thankyou,
Steve