[Pw_forum] Could calculate the structure of high temperature?
songsong19840614 at gmail.com
Fri Jun 24 06:04:12 CEST 2011
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.
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