[Pw_forum] Relax or vc-relax

[Rajesh]

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 <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
> 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 <creativeidleminds at gmail.com>
> 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
>>
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>
>
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