[Pw_forum] Difference between "bands" and "nscf" calculations
paolo.giannozzi at uniud.it
Wed Dec 11 16:34:56 CET 2013
I have explained the difference between 'nscf' and 'bands'
a few days ago
On Wed, 2013-12-11 at 14:00 +0100, H. Lee wrote:
> Dear all:
> I have a question on the difference between "bands" and "nscf"
> 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"
> (2) "nscf" calculation is used for calculation of dos and in this
> "nscf" mode, unlike "bands" mode, the Fermi level and occupation
> numbers are calculated.
> 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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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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