giovanni.cantele at spin.cnr.it
Tue Jul 11 15:11:24 CEST 2017
> On 11 Jul 2017, at 13:23, Uttam Paliwal <uttamphy at gmail.com> 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 Cantele, PhD
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: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
Web page: http://people.fisica.unina.it/~cantele
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