> But I can not understand why the script has two 4P rows and two 4D rows. > Could you explain them for me ? Thank you.
rel=2 means that the pseudopotential includes spin-orbit coupling. Thus each of the repeated lines correspond to a spin-orbit split state as is designated by the final column. For more information, I recommend that you take a look at the txt file INPUT_LD1 included in the atomic folder inside the espresso package, especially under section 1.1). Best wishes, Hande -- Hande Ustunel Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
