[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 
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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

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   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?
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