ABINIT Discussion Forums

Thanks for the response David. I am working on a 80 atoms supercell. The constraints are on 14 atoms. In the simplest case, I want to keep the relative positions of the selected atoms fixed, but still letting them move all together. It seems it is doable by 'wtatcon', though it is not clear to me ho...

Hello all, I need to put some constraints on the relevant positions of some of the atoms in the supercell, but I don't know how exactly I can do it. It seems the input variable 'wtatcon': m and the other associated input variables should do the job. However, the variable description is not clear to ...