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gzqdyouxia(½ð±Ò+1): лл½»Á÷ 2011-04-22 07:58:06
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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.

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