Dear ???,
[ Sorry, but did you read the instructions on how to post to the forum?
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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.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, 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?
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