[Wien] How to generate P-V EOS curve

John Appleton banger_deep at yahoo.com
Wed Aug 5 20:43:39 CEST 2009


Dear WIEN users,
 
I know that the E-V curve can be computed with WIEN2k to obtain the equlibrium volume 
V0 and ground state total energy. When V0 is achieved, the pressure P = 0. 
I would like to know how to use WIEN2k to generate Pressure-volume (P-V) curves for 
different crystalline phases of a material and estimate the phase transition pressures. 
Any past article references which involve the use of WIEN2k to compute the P-V 
equation of state would be appreciated.
 
Thank you!
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