[Pw_forum] Regarding K-PATH for PWSCF reciprocal vectors
konda.physics at gmail.com
Fri Dec 12 20:10:39 CET 2014
Presently I am doing phonon calculations for body centered tetragonal
structure with c> a. As the people known that pwscf "ibrav basis vectors
and their reciprocal vectors" are different for other structure formats
and it is quite uncomfortable to plot the phonon dispersions using
standard format kpath selection in electronicstructure.org.
At instance, I want to know kpath selection of BCT structure with
reciprocal vectors of b1= (1.0000 -1.0000 0.0000), b2=(0.0000 1.0000
0.6021), b3=(-1.0000 0.0000 0.6021) in 2pi/a units.
"If possible please provide me the source to understand the kpath
selections like gamma-X-Y-Z "
Thanks in advance
University of Hyderabad
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