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13 The pseudopotential generation package

The pseudopotential generation package consists of two separate programs. The first one is called

 rhfsps

and generates the l dependent pseudopotentials, the second one called

 fourpot3

prepares 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
 POTCAR

The 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 ).

MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999