Dear Dr Kumar Thank you for your reply. Actually, in publications related to 2D materials I find that a vacuum is applied in perpendicular direction to the plane of nanohseet, say graphene. In vc-relax the change in dimension may affect the vacuum thickness. I there any option to address this? What about esm?
Thanks Rajesh On Mon, Jul 24, 2017 at 3:39 PM, Sonu Kumar <[email protected]> wrote: > Relax will only relax your atomic positions, while vc-relax will relax > atomic positions > as well lattice parameters. Please read the documentation of pw.x for > detail. > > bests, sonu > > > *===============================================* > With kind regards, > Dr. S Kumar, Post doctoral fellow > Physical Sciences and Engineering Divison, > IBN Sina Building, KAUST, > Thuwal, KSA > *===============================================* > > On Sun, Jul 23, 2017 at 10:36 PM, Rajesh <[email protected]> > wrote: > >> Dear users >> >> Which option is better for geometry optimisation: relax or vc-relax. >> Please suggest I am new to quantum espresso. >> >> 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 >
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