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The pseudopotential generation package

First of all, the pseudopotential generation package is no longer distributed with VASP. We have several reasons to do so. Firstly, it is not particularly user friendly, and we had too many queries how to use it and why some features did not work the way the users expected. Second, it is our aim to generate a consistent thoroughly tested data base for all elements in the periodic table. Centralising the pseudopotential generation, allows us to build up this basis more efficiently. Most users will certainly profit from this strategy. Finally, we want to protect our know-how in pseudopotential generation. Pseudopotential generation is a sort of black art, and strange things can happen during the generation. The present version of the pseudopotential code has features to detect this problems efficiently.

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 $\AA$).



Subsections
next up previous contents
Next: V_RHFIN, V_RHFOUT V_TABIN AND Up: vasp Previous: -elements   Contents
Georg Kresse
2007-03-01