[Pw_forum] how to do optimization with the lattice parameters in-plane being fixed
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Mon Mar 13 12:19:31 CET 2017
Dear ???,
[ Sorry, but did you read the instructions on how to post to the forum?
Name and affiliation in the posts are a sign of respect to the other
subscribers of the forum ]
It sounds as you are looking for the keyword 'cell_dofree' in the
documentation, is that correct?
Greetings from Sunny Paris,
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, 13 Mar 2017, 朱林光 wrote:
> Dear all qe users:
> Im a new user to qe,and i want to do some optimizations on tetragonal phase PbTiO3 with constraints in-plane to study the phase transition under different epitaxial strain ,but i dont know how to do optimization with the lattice parameters in-plane being fixed and all atoms the lattice parameter out-of-plane being relaxed in qe. Can anyone help me?
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
More information about the users
mailing list