On Thursday 06 August 2009 18:31, dev sharma wrote: > I have successfully calculated the band structure of my system. It is also > matching the results. But when I plot my band structure in ps format only > one line from conduction band and valance band is showing fluctuations. > Means one line ,in ps output, from conduction band has apparently come down > to valance band and vice versa. And this fluctuation is just at the end > of graph. (means i have given 41 k points in calculations= 'bands' and in > only last 3 there is some fluctuations, the whole other graphs is smooth > otherwsie).
I am not sure I understand what you mean. One possibility is the following: when one calculates bands, a few high-lying states may not be the correct ones because of the way iterative diagonalization works (it starts from an initial guess). This is a rather normal behavior. The highest states in a band calculation should be discarded. Paolo -- Paolo Giannozzi, Democritos and Udine University