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<DIV><FONT face=宋体 size=2>If you have any package capable of calculating the
phonon properties (dispersion, DOS), there is nothing you can't do.</FONT></DIV>
<DIV><FONT face=宋体 size=2></FONT> </DIV>
<DIV><FONT face=宋体 size=2>--<FONT face="Times New Roman" size=3>Gruneisen
parameter: 1. change volume of the primitive cell, 2. fit the
frequency variation of a specific mode. 3. calculate the "mode"
Gruneisen parameter by definition. </FONT></FONT></DIV>
<DIV> </DIV>
<DIV>-- the linear thermal expansion: Try quasi-harmonic
approximation. </DIV>
<DIV> </DIV>
<DIV><FONT face=宋体 size=2>--correction bulk modulus: what's
this? </FONT></DIV>
<DIV><FONT face=宋体 size=2></FONT> </DIV>
<DIV><FONT face=宋体 size=2>Yi</FONT> </DIV>
<DIV><FONT face=宋体 size=2></FONT> </DIV>
<DIV><FONT face=宋体 size=2></FONT> </DIV>
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<DIV>Dear all :</DIV>
<DIV> </DIV>
<DIV> I want to investigate the temperature effect on
lattice constant.Does anyone have </DIV>
<DIV>the code calculating following qualities.</DIV>
<DIV>--Gruneisen parameter</DIV>
<DIV>--the linear thermal expansion</DIV>
<DIV>--correction bulk modulus</DIV>
<DIV> </DIV>
<DIV>please send me a copy of the code</DIV>
<DIV> </DIV>
<DIV>Thanks very much .</DIV>
<DIV>
<DIV> </DIV>
<DIV>Best wishes</DIV>
<DIV> </DIV>
<DIV>Ming Wenmei</DIV></DIV>
<DIV> </DIV>
<DIV>================================================</DIV>
<DIV>Condensed matter physics,Institute of Physics</DIV>
<DIV>Chinese Academy of Sciences</DIV>
<DIV>P.O.Box 603 Beijing</DIV>
<DIV>China</DIV>
<DIV>================================================</DIV>
<DIV> </DIV>
<DIV> </DIV><BR>
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