[Pw_forum] code calculating the linear thermal expansion

[hahoney at gmail.com]

If you have any package capable of calculating the phonon properties (dispersion, DOS), there is nothing you can't do.

--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. 

-- the linear thermal expansion: Try quasi-harmonic approximation. 
 
--correction bulk modulus:  what's this? 

Yi 


Dear all :

   I want to investigate the temperature effect on lattice constant.Does anyone have 
the code calculating following qualities.
--Gruneisen parameter
--the linear thermal expansion
--correction bulk modulus

please send me a copy of the code

Thanks very much .

Best wishes

Ming Wenmei

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Condensed matter physics,Institute of Physics
Chinese Academy of Sciences
P.O.Box 603 Beijing
China
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