>Eduardo: you may want to rehearse the theory of critical points, such as >explained in many solid-state texts, my favorite one (at least in this field) >still being Bassani and Pastori Parravicini's. SB Stefano, Thank you. You are right if the system is 2D, but in this case it is quasi-1D. The 1-D Van Hove singularitu is appreciated in the large energy scale of the plot between -6 and -4 eV.
Maybe the steps in the low energy scale reveal that a quasi-1D system with a finite k-point sampling is an effective bi-dimensionality with a smaller energy scale, with as many bands as k-points. I do not think that you are meaning that, as k-points sampling is not a matter of solid state textbooks. Thanks, and nice weekend Eduardo On Dec 9, 2011, at 1:33 PM, Eduardo Ariel Menendez Proupin wrote: >* Dear all,*>* *>* I would like to know if the step-like aspect of a DOS >calculated with the tetrahedron interpolation is what is expected to be. >Please, take a look at the figures attached. I would expect something soft or >at least a polygonal line with slope. *>* *>* I have looked at flib/dost.f90 >and checked that the interpolation formulae are the same of the Bloechl's >article OK.*>* I am sorry to ask such a basic question, but I am puzzled since >a long time, and tired of soften the stepped line with an additional program. >*>* Thanks in advance* -- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111209/0fbda415/attachment.htm
