Dear Yangchuan Li,
In principle the values of cut-off are fully transferable, for the same
kind of pseudo potential: As the highest Fourier components are required
due to more localised (ie fastly varying) electronic wave functions close
to the nuclei and there the changes going from one ch
Hi everyone,
I want to ask whether a converged Ecut and smearing width can be used in
another model. I have a big model (functionalized carbon nanotube) and it's
time-consuming to do scf calculation. I notice Stefano mentioned that Ecut
is not strongly depended on particular configuration. (In top
Dear Amir,
it should be an error associated to symmetries, even though I cannot figure out
where it comes from! However, if you want just to have the job running, adding
nosym=.true. to the SYSTEM name list fixes the problem, because in that case
symmetries are not used and so this strange symm
