[Pw_forum] 回复： Relax Calculation for ZnO

[Paolo Giannozzi]

On Thu, 2013-01-10 at 16:30 +0800, 纳米 wrote:

> In VASP, after a relax calculation, one should run a scf calculation
> to get the effective charge density, which is necessary for DOS and
> Band-Structure calculations.

it makes no harm, but it shouldn't be needed to perfrom the final
calculatin again just to calculate the charge density (if the code
has properly stopped at convergence, at least)

P
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy