[Pw_forum] Relax or vc-relax
creativeidleminds at gmail.com
Mon Jul 24 14:28:01 CEST 2017
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?
On Mon, Jul 24, 2017 at 3:39 PM, Sonu Kumar <1009ukumar at gmail.com> 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
> 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 <creativeidleminds at gmail.com>
>> Dear users
>> Which option is better for geometry optimisation: relax or vc-relax.
>> Please suggest I am new to quantum espresso.
>> Thank you
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Pw_forum mailing list
> Pw_forum at pwscf.org
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