Dear mohammadreza hosseini,
Next time please do not forget your affiliation. :)
Please check the variable 'cell_dofree' for the different options that
can be chosen for the kind of deformation of the cell.
As for the algorithms, please check the keywords 'ion_dynamics' (you can
have either "bfgs" or "damp"'ed dyanmics) for the ions and 'cell_dynamics'
for the cell itself.
Greetings from Paris,
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 Fri, 31 Mar 2017, mohammadreza hosseini wrote:
Dear All
I am going to perform vc-relax calculations on MOF's. Is it possible to
describe the algorithm of vc-relax in quantum espresso? does volume change
during vc-relax ?
Thanks
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