Hi, That would be cell_dofree in &CELL: http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3902439
Mike michael at ihpc.a-star.edu.sg<mailto:michael at ihpc.a-star.edu.sg> http://www.sullivan.sg/ From: pw_forum-bounces at pwscf.org [mailto:[email protected]] 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. Regards. ------------------------------------------------------------------- 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 ------------------------------------------------------------------- IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/9c990745/attachment.htm
