Hi all. I want to calculate optical properties for CdS semiconductor. Now there are two possible approaches:
1) I optimize the structure and then include the block for optical properties calculation and the relaxed co-ordinates in the input file and again run siesta with single point energy this time. 2) I include the block for optical calculation and the initial co-ordinates (un-relaxed) and perform both the optimization and optical calculation at the same time. Kindly tell me which approach is right and correct me please if both the approaches mentioned are wrong. Thanks
