Re: [SIESTA-L] a COMPLETE transiesta example.

Hi, Mehmet I notice that in your PRB paper (Current-voltage (I-V) characteristics of armchair graphene nanoribbons under uniaxial strain), the model in Figure 1 is armchair GNR with edge H passivation, can you share with me an example of IV calculation for H-passivated armchair GNR? I have trie

Re: [SIESTA-L] how to plot charge density by Xcrysden?

Dear Gao Min and SIESTA USER I also encounter a problem when using the program shared by Martin Zoloff (diff_rho_eng.f). The erro information is following: At line 47 of file diff_rho_eng.f Fortran runtime error: Invalid argument I am sure that I have used the same calculation parameters for w

[SIESTA-L] bad bandstructure of graphene

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

Re: [SIESTA-L] Converge problem of graphene nanoribbons

Dear Mehmet Thanks for your suggestions. I mean that the energy does't converge in the structure optimization. So could you please send me an example input.fdf of ZGNR for structure optimization? Best Regards Liangzhi Kou - 原文 - 发件人: Mehmet Topsakal 主　题: Re: [SIESTA-L] Converge pro