This is a simple exercise: 1. Draw the Brillouin Zone 2. Find all high symmetry points with there coordinates for example: Gamma (0,0,0) E(X,Y,Z) (arbitrary)
3. If you want to calculate the dispersion (band structure) along the line from G to E with n points, your list of k-point should be (0., 0., 0.) (0.+1*[(X-0)/(n-1)],0.+1*[(Y-0)/(n-1)],0.+1*[(Z-0)/(n-1)]) .... (0.+(i-1)*[(X-0)/(n-1)],0.+(i-1)*[(Y-0)/(n-1)],0.+(i-1)*[(Z-0)/(n-1)]) .... (0.+(n-1)*[(X-0)/(n-1)],0.+(n-1)*[(Y-0)/(n-1)],0.+(n-1)*[(Z-0)/(n-1)]) = (X,Y,Z) About your second question: Yes, it is okie to use, but make sure that you get converged total energy. PS: Please sign your post with more information. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Jan 28, 2011 at 12:11 PM, Shaptrishi Sharma <sh.shapt at gmail.com> wrote: > Hi QE users, > > I want to ask a very basis question.While doing a band structure calculation > in quantum espresso,if I vary the lattice constant of my system (when the > system has been repeated along X-axis),if the lattice constant along X axis > is 'a',the reciprocal lattice value along X axis would be bx=2pi/a.Is it > okay to divide it by desirable number of K point that we want ,suppose if I > want 10 kpoints then in that case if I start with 0 0 0 as our 1st K_point > followed by 2*bx/10,3*bx/10 ...etc upto 10*bx/10?Another question is about > the K grid,is it okay to use it for different lattice by different > parameters? > > Regards > > Shapt > > Pune > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
