Thanks Mostafa, I got it :-) Regards David Foster Ph.D. Student of Chemistry
-------------------------------------------- On Sun, 3/20/16, Mostafa Youssef <[email protected]> wrote: Subject: Re: [Pw_forum] vc-relax problem To: "[email protected]" <[email protected]> Date: Sunday, March 20, 2016, 1:10 AM #yiv2696291800 P {margin-top:0;margin-bottom:0;} 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 -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
