> On 11 Jul 2017, at 13:23, Uttam Paliwal <[email protected]> wrote: > > Thanks i got it. Now i have small queries > 1. Is there any dependency between k points used in scf calculation and bands > calculation. Or we can give k points in bands calculation independent of k > points used in scf calculations. > >
the k-points used in the scf calculation are needed for sampling the full Brillouin zone (so, the uniform grid has to be chosen such as to obtain converged results), the k-points used in band calculation are completely different, because they are chosen along a given path in the Brillouin zone. > 2. Description about plotband.x input. > > run it interactively, and answer the questions > 2. Can bands.dat.gnu obtained from plotband program be directly read by > gnuplot program. > > the format is suitable for programs such as gnuplot Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.fisica.unina.it/~cantele
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