Why no answers??
At 2013-05-18 22:04:41,"???" <18733462676 at 163.com> wrote:
Dear all,
When I calculate the phonon band,there are some questions ,I want some
help fro yours,
The questions are followed as bellow,
1,Before the phonon calculation , must the lattice parameters be relaxed ?
Can I use the crystal parameters fully relaxed by other software,e.g ,CASTEP
code? or the lattice parameter of experimental?
2.I want to know whether the frequency at gamma is hard to calculate to be
preferable(ideal)?
3.What are the common questions about phonon band calculation?
Finally,I am looking forward to the calculational experience from you to get
the ideal phonon band plot.e,g,the setting of parameter in code,
Thank you very much ,
best wishes.
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