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.seitso...@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 <1009uku...@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 <creativeidlemi...@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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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