[Pw_forum] vc-relax problem

[Mostafa Youssef]

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 , instead, to study biaxial strain effect on doped graphene, then simple manual changes of the a and b of the supercell and relax  calculation should do the job.



Best Regards,
Mostafa
MIT
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