[Pw_forum] constraint vc-relax

Michael Sullivan Michael at ihpc.a-star.edu.sg
Thu Aug 26 11:40:55 CEST 2010


That would be cell_dofree in &CELL:

michael at ihpc.a-star.edu.sg<mailto:michael at ihpc.a-star.edu.sg>

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Mohammad Saghayezhian
Sent: Thursday, August 26, 2010 5:36 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] constraint vc-relax

Dear All,
I want to relax the lattice parameters of a orthorhombic lattice, but one of parameters should be hold fixed and the remaining 2 are free to relax.
how can i perform this task in PWscf?

Any help would be appreciated.


Mohammad Saghayezhian
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology, Isfahan, Iran

Tel lab: +98 311 391 3731     Fax Office: +98311 391 3746

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