The pseudopotential generation package consists of two separate programs. The first one is called
rhfspsand generates the l dependent pseudopotentials, the second one called
fourpot3prepares the pseudopotentials for VAMP and creates the POTCAR file, which can be used by VAMP. Several files are used by both programs:
PSCTR V_RHFIN V_RHFOUT V_TABIN V_TABOUT PSEUDO WAVE_FUNCTION DDE POTCARThe central input file for both programs is PSCTR. It contains all information for the calculation of the pseudopotential. The input file V_RHFIN on the other hand describes the atomic reference configuration and controls the all electron (AE) part of the pseudopotential generation program. The pseudopotential generation program rhfsps creates the files PSEUDO and WAVE_FUNCTION, which are read and interpreted by the fourpot3 program. The final output file is the POTCAR file, which can be read by VAMP.
Mind: All programs discussed in this section use a.u., energies are always in Rydberg. This is an important difference to VAMP (which uses eV and ).