[Pw_forum] relax calculation for some atoms in the structure
songsong19840614 at hotmail.com
Thu Nov 17 02:43:34 CET 2011
You can see the example03, it will help for you.
Department Physical Science and Technology of Inner Mongolia University.
Date: Wed, 16 Nov 2011 15:07:54 -0700
From: trambui at u.boisestate.edu
To: pw_forum at pwscf.org
Subject: [Pw_forum] relax calculation for some atoms in the structure
Dear QE users,
I'd like to do a relax calculation for only certain atoms in my structrure while keeping some other ones fixed, but I have not been able to find out how to do so. Would you give me some suggestions? anything would be appreciated.
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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