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VASP 5.2: Manual updates

Manual for HF (Section 6.71), dielectric and optical properties and density functional perturbation theory (Section 6.72), and GW (Section 6.73) and MP2 (Section 6.76) are available (albeit for some more advanced features the manual is still under construction).

The section on the pseudopotential data base has been updated (Section, 10 new PAW potential data sets supporting relaxed core, will be released soon). The new potential, are no longer real space optimized and require to user to do this inside vasp (LREAL = Auto).

Since VASP.5.2, VASP supports non-spherical contributions from the gradient corrections inside the PAW spheres. These contributions are only included in the total energy for VASP.4.6. The flag LASPH = .TRUE. must be set in the INCAR file to select this feature (see Sec. 6.44).

VASP.5.2 supports symmetry adapated finite differences, that is VASP is able to determine for super-cells, which atoms need to be displaced, displaces them, lowers the symmetry during the displacement if required, and determines all interatomic force constants (see Sec. 6.22.6). Furthermore, linear response calculations with respect to ionic displacements are supported (see Sec. 6.22.7).


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N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at