Hi,I am new siesta user to. If you aren't not being ablex the relax the coordinates, you may need to decrease MD.NumCGsteps an SCF accurancy.
> Hi siesta users, > I am a new siesta user trying to reproduce the band structure of a > graphene sheet. but I am not being able to relax the coordinates....the > forces do not relax beyond 1 ev/Ang. The resulting band structure contains > straight lines and doesnot show any dispersion. I am attaching my input > file g1.fdf. Please point out my mistakes. > > > >
