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 / [email protected] / 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 <[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
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
