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 o
Just see the definition of Bulk modulus. B=-Vdp/dv. From this one can easily
estimate P-V relation. WIEN2k doesn,t plot P-V equation of state, but it
estimates the bulk modulus and equilibrium volume.
2009/8/6 John Appleton
> Dear WIEN users,
>
> I know that the E-V curve can be computed with WI
> Just see the definition of Bulk modulus. B=-Vdp/dv. From this one can
> easily estimate P-V relation. WIEN2k doesn,t plot P-V equation of state,
> but it estimates the bulk modulus and equilibrium volume.
And it write the corresponding pressure in case.outputeos
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