Mask-function real-space implementations of nonlocal pseudopotentials - art. no. 201107

A formalism is presented for the real-space implementation of the projector based nonlocal pseudopotentials in a plane wave density functional theory calculation. A unified mask function is used to truncate the projector in r eal space beyond a cutoff radius. About a thousandfold improvement in the a ccuracy can be achieved by the use of this mask function. Compared to previ ous methods. the current method does not need prefitting for each individua l pseudopotential.