Re: [Pw_forum] vc-relax problem

Thanks Mostafa, I got it :-) Regards David Foster Ph.D. Student of Chemistry On Sun, 3/20/16, Mostafa Youssef <myous...@mit.edu> wrote: Subject: Re: [Pw_forum] vc-relax problem To: "pw_forum@pwscf.org" <pw_forum@pwscf

Re: [Pw_forum] vc-relax problem

Dear David, In principle, starting from a 2D material and applying vc_relax should end up with the 3D version of the material. That is in the graphene case you should end up with graphite upon complete convergence. I doubt that this simulation is your intention here. If you would like ,

Re: [Pw_forum] vc-relax problem

On 16 Mar 2016 9:19 p.m., "David Foster" wrote: > > Dear Users and Developers, > I have constructed supercell of N-doped Graphene and then somewhat enlarged its lattice parameres a and b (and of course a is equal to b). However, it finished with following issue: > >