Dear liangzhi, You can attachment the results of yours and the acknowledged one for a comparison. Maybe your pseudopotential needs to be proved. Maybe you can decrease the Energyshift. In a word,there are many factors:such as pseudopotential,Energyshift,k-points,Exc type and so on .
Please feel free to point out if I have made a mistake. Cheer. 2010-09-22 Guangping Zhang 发件人: [email protected] 发送时间: 2010-09-22 02:09 主 题: [SIESTA-L] bad bandstructure of graphene 收件人: "siesta-l" <[email protected]> Dear all siesta users When I use siesta to calculate the bandstructure of two-dimensional graphene, I always a bad result, which is very different from the acknowledged results in published literatures. But I don't know what is wrong with my input file: coordinate, parameters, or something else. I have attached my input fdf-file. Could someone please point out what is the problem? It is also very appriciated to share an input file for bandstructure calculations of graphene. Thanks in advance.! Best regards Liangzhi Kou
