Dear Siesta User, Please suggest me some solution. Thank You
Abhishek On Thu, Oct 24, 2013 at 3:36 PM, Abhisheak Sharma < [email protected]> wrote: > Dear Siesta Users, > > I am trying to reproduce the results of electronic structure calculation > of COF1 using SIESTA. First I relaxed the structure and then did band > structure calculation. > (Electronic properties of 2D covalent organic framework, J. Chem. Phys. > 137, 244703 (2012); doi: 10.1063/1.4772535) > > In my results the relaxed lattice parameter and band gap are matching with > published results but the band structure is not matching. Please help > regarding this and let me know what corrections I should do to obtain > correct band structure. My .fdf and .out file, band structure and published > band structure is attached. > > Thank You > > Abhishek > ------------- > >
