[Pw_forum] Relax or vc-relax

[Ari P Seitsonen]

Dear Rajesh,

   I do not know about the ESM, but please check the keyword 'cell_dofree' 
in the namelist '&CELL'.

     Greetings from Dublin,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Mon, 24 Jul 2017, Rajesh wrote:

> 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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