Dear all, I would greatly appreciate if somebody could answer my questions about generating pseudopotentials for SIESTA. I am wondering how I should choose r_c.
In plane wave programs, I know that the r_c values must be chosen as a compromise between "smoothness" to be described by low frequency basis sets, and "transferability" for accuracy; however, in a program like SIESTA that uses atomic orbitals, I can't find any reason to NOT keep r_c as small as possible to get a very accurate orbital shape. That being said, my question is this: Is there any reason to use values of r_c that are greater than that minimum size I can use without getting an error? Background: I am generating pseudopotentials for C, O, N, and H for VDW-DFT simulations of adsorption. Best regards, Tristan Truttmann
