[交流] 计算能带前需要对高对称点先进行nscf操作吗？ 已有1人参与

First perform a SCF calculation as above; then do a non-SCF calculation with the desired k-point grid and number nbnd of bands. Use calculation=’bands’ if you are interested in calculating only the Kohn-Sham states for the given set of k-points.
Specify instead calculation=’nscf’ if you are interested in further processing of the results of non-SCF calculations (for instance, in DOS calculations). In the latter case, you should specio a uniform grid of points.