Hi, The first principle is based on 0K. So, I want to ask if I could calculate sturucture of high temperature. Such as, some structure are znic-blend,but it will transform to wurtzite at high temperature. Could I calculate property of wurtzite of these materials using pwscf ? Such as phonon dispersion, thermal properties. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110624/2fec9a21/attachment.htm
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