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VASP 4.6

Presently VASP.4.6 is pretty identical to VASP.4.5. The most important difference is that LREAL_COMPAT defaults now to LREAL_COMPAT=.FALSE. (see above). L(S)DA+U now also works correctly for $f$-elements. In addition, LDA+U is now supported (i.e. no exchange splitting in the LDA part). VASP.4.6 also reports the orbital moment. In any case, several tiny bugs in the spin orbit coupling have been removed in this version.

VASP.4.6 also generates a new output file with the name ``vasprun.xml''. This output will be used in combination with the new vasp utility ``p4v'' (python for vasp). More will be announced later.



Georg Kresse
2007-03-01