Re: [SIESTA-L] Convergence test for the mesh cut-off and k-point

Hi, For the mesh cutoff change the meshcutoff variable from the default of 100 Ry to 500 in steps of 100 Ry, if the energy converges (also take a look at the forces) you are done with the grid. If it is not converged you should continue increasing the mesh cutoff. If you reach a very huge

Re: [SIESTA-L] Convergence test for the mesh cut-off and k-point

Hello Initially specify some minimum value of mesh cut off/ M-pack and run siesta. Note down the total energy of the system calculated by siesta after the run. Now go on changing the value of meshcut cut/M-Pack in the fdf file and and note the corresponding total energy. You have to run

[SIESTA-L] Convergence test for the mesh cut-off and k-point

Hi to all, Will anybody please guide me how to perform the convergence test for mesh-cut-off and k-point (Mohnkorst-Pack scheme)? For this what changes should make in the .fdf file ? Thanks, Nidhi - Bring your gang together. Do your thing. Find your