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Band decomposed chargedensity (parameters)

VASP can calculate the partial (band decomposed) charge density according to parameters specified in the file INCAR. It must be noted, that the densities calculated by VASP (including the band decomposed charge density) are always symmetrized using the space group and point group symmetry determined by VASP. In some cases (calculation of charge from selected k-points) this can lead to undesired results for the band decomposed charge density. In this case, the symmetry needs to be switched off for the groundstate and successive band decomposed charge density calculations.

Mind that the partial charge density can be calculated only if a preconverged WAVECAR file exists, VASP enters the evaluation routine very quickly and stops immediately after evaluating the partial charge density. This implementation was chosen to allow a fast (almost interactive) recalculation of the charge density for particular bands and kpoints.

The following parameters control the behavior of VASP.


next up previous contents index
Next: Berry phase calculations and Up: The INCAR File Previous: Dipole corrections for defects   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at