Dear can you tel me the complete procedure for convergence test in siesta ? i will be very thankful to you regard ilyas PhD Student
On Mon, Dec 14, 2015 at 9:46 PM, Matías Soto C. <[email protected]> wrote: > Dear Rajan, > > How large are the variations of the atoms that deviate from the 2-D plane > when relaxed below 0.02 eV/Ang? It could be that these variations are > within others have found when relaxing graphene sheets or nanoribbon. > > Also, check your Mesh Cutoff value. Do you see a change in the total > energy calculation if you increase this value? And make sure other values > are converged, such as kgrid and lattice vectors. > > Best regards, > > -- Matias > > > Matias Soto C. > Ph.D. Program > MSNE Department > Rice University > > On Mon, Dec 14, 2015 at 3:22 AM, RAJAN SINGH <[email protected]> > wrote: > >> Dear Siesta Users >> >> I am trying to relax graphene nanoribbon using siesta, but each time when >> it converges it change 2-D structure to 3-D. >> >> I am attaching my fdf files for reference. >> >> Please help me with this. >> >> Thank You >> >> Regards >> Rajan Singh >> > >
