[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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