> Dear all, > I calculate some band structure with Orthorhombic B_e (CdSb-type) > structure. The result is strange (Attached file). For all that > energetically less stability B_i (AsTi-type) structure calculation is > good. > What is wrong. Is it normal?
Dear Haci, it looks like (in the calculation whose results are shown in Pbca.png) you messed up the definition of the k-points which mark the "nodes" of your band structure plot. Like, you set the points very far away, and in each segment of the band structure plot you pass through many Brillouin zones. A possible reason: wrong units; remember that you can define k-points in units of 2*pi/(lattice constant) or in absolute units. How to figure out what's going on: look at the file .KP or output from Siesta to find tha actual k-points used in the calcuation. How to choose a meaningful k-path: e.g. use XcrySDen software, it has an option for choosing symmetric k-points of the Brillouin zone. Best regards Andrei Postnikov
