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 <[email protected]> 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 > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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