Hello,

First, I'm a beginner in EXCITING and DFT, so please excuse my possibly very basic questions.

I've been trying to simulate XAS of BaSnO3 (perovskite crystal).
I'm running EXCITING in a Linux system in university supercomputer.

When I run EXCITING with input.xml (containing <xs> element,) jobs are killed… It generates 'WARNINGS.OUT' output saying 'warning(gndstate): Reached self-consistent loops maximum'

I've been changing parameters in input.xml file, but it has not been successful.
Could I know what parameters or steps I should look up to perform the XAS simulation using EXCITING?

Later, I'll try XAS calculations for a very big supercell (around 100 atoms in a supercell). Would EXCITING code work for the calculation as well?
If it would, is there anything that I should be cautious for a successful simulation?

Also, could I please get some advice on XAS simulation?
(Recommendations on studying materials, online tutorials, etc. would be very welcomed!!)

Many thanks for taking time to read the questions!

Best,
Hwanhui