[Pw_forum] Difference between "bands" and "nscf" calculations

H. Lee hjunlee at gmail.com
Wed Dec 11 14:00:22 CET 2013

Dear all:

I have a question on the difference between "bands" and "nscf" calculations.

Reading the manuals and readings in this forum, I know that

(1) they are all one-step non-self-consistent calculations with use and fix
of the charge density obtained in the previous "scf" calculations
(2) "nscf" calculation is used for calculation of dos and in this "nscf"
mode, unlike "bands" mode, the Fermi level and occupation numbers are

But, I can't still understand clearly the difference between these two
I think that all types of calculations performed in "bands" mode, for
example bands calculation, can be performed in "nscf" mode, too. Is it

In addition, I would like to know the case for which only "nscf" mode
should be performed, except for the calculation of dos.

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