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]<mailto:[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
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