Dear Otani, I have used a proper supercell with lattice constant near to the experimental value. Is the method only for charged surfaces? Also, when I applied pbc with esm, I got good results. The problem is only with bc1 boundary condition.
Thank you Rajesh On Mon, Jul 24, 2017 at 9:11 AM, 大谷実 <[email protected]> wrote: > Hi Rajesh, > > I could not find a problem from your email. But the most probable error is > the position of atoms. You need to carefully prepare the input file for the > spacial arrangement of the unit cell and atoms. Please look at the original > paper (Fig.1 in PRB 73, 115407 (2006)). As you can see, the center of mass > of the slab should locate around the origin (z=0). > > Best regards, > Minoru > > ------------------------------------------------------------ > -------------------------------------------- > Minoru Otani > National Institute of Advanced Industrial Science and Technology > Research Centre for Computational Design of Advanced Functional Materials > email : [email protected] > ------------------------------------------------------------ > --------------------------------------------- > > On Jul 24, 2017, at 11:40, Rajesh <[email protected]> wrote: > > Dear Users > I am new to qe. I would like to study a 2D material, graphene, and want to > introduce vacuum in the direction perpendicular to nanosheet plane. Is esm > with bc1 boundary conditions is right? I tried with this option but energy > of the sheet is coming out to be positive which is not possible. Can anyone > guide me? > > > Thank you. > Rajesh > _______________________________________________ > 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 >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
