VASP 4.4.4 and VASP.4.4.5

Basic support of the calculation of optical properties is now supplied in VASP (the operator $< \phi_i \vert \nabla \vert \phi_j >$ is calculated). Since no documentation is available presently, please check the optics.F subroutine. The required post processing files are available from Jürgen Furthmüller upon request.

The MAGMOM line is now inspected, and symmetry operations which are not compatible to MAGMOM are removed (see Sec. 6.12).

The average electrostatic potential in the region of the core can be evaluated now. This allows to estimate core level shift in the initial state approximation (see Sec. 6.49)

Polarisation calculations using the Berry phase approach were added to VASP by Martijn Marsman. Presently no documentation is available (see Sec. 6.59).

Please also check the README file of the latest VASP release to learn about bug fixes and other changes.