[Pw_forum] Bands calculation

[Paolo Giannozzi]

http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node10.html#SECTION00043020000000000000

"Use calculation='bands' if you are interested in calculating only the
Kohn-Sham states for the given set of k-points (e.g. along symmetry lines:
see for instance http://www.cryst.ehu.es/cryst/get_kvec.html). 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 specify a uniform grid of points."

On Tue, Nov 10, 2015 at 2:19 AM, evan <ewan26 at 126.com> wrote:

> Dear QE Users
>
> I am a beginner of using the QE software, I have searched the forum for
> the procedures of band calculation, and I have two questions about this
> topic.
>
> 1)     As shown in ~/espresso-5.2.0/PW/examples/example01, there is no
> nscf calculations when obtaining the band-structure of bulk Si, Al, Cu and
> Ni, the band mode calculation is directly connected with scf mode. However,
> it was said from the previous emails that the correct sequence of band
> calculation is that, scf-nscf-bands(all by pw.x executable), and then
> bands.x is employed for postprocessing.
> 2)     What is the difference between the nscf and bands calculation
> modes. What I have seen the input files are almost all the same except the
> “calculation” variable, and the k points are sampled along high symmetry
> lines of the crystal. So, can you tell their functions in obtaining the
> band structure.
>
> Any suggestion or comments is appreciated. Thank you in advance.
>
> Regards
>
> Evan
>
> University of South China
>
>
>
>
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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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