It is now possible to calculate vibrational frequencies of atoms in unit cell by means of finite difference method.
The ESR A-tensor is implemented within the nonrelativistic and scalar relativistic spin-polarized Kohn-Sham scheme. The ESR g-tensor is implemented using a spin-restricted two-component approach.
The DOS is now calculated on the fly, preventing an old problem that sometimes more nodes were required to perform this task. Normally the DOS was evaluated at a grid of energie values with separation Delta using an exact delta function. Plots thus produced looked quite rough and narrow peaks can be missing entirely. It is more convenient to integrate the dos over each energy interval Delta E. This leads to a more comprehensible DOS. Very narrow peaks show up as a peak of 1 electron (or multiples of that, depending on degeneracy).
