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

[Paolo Giannozzi]

I have explained the difference between 'nscf' and 'bands'
a few days ago

P.

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"
> 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 calculated.
> 
> 
> But, I can't still understand clearly the difference between these two
> modes.
> 
> I think that all types of calculations performed in "bands" mode, for
> example bands calculation, can be performed in "nscf" mode, too. Is it
> right?
> 
> 
> In addition, I would like to know the case for which only "nscf" mode
> should be performed, except for the calculation of dos.
> 
> 
> 
> Regards,
> 
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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