bulk modulus
Posted: Mon Aug 07, 2006 2:54 pm
I have more of a general question.
I wonder what is the more reliable way to get the bulk modulus of a solid, given I have a set of energies at different lattice constants.
a) fitting the E(V) data to the Birch-Murnaghan equation of state or b) using the pressure out of the VASP output and plotting it against the volume data, getting dp/dV and getting the bulk modulus out of B=-V0(dp/dV)?
<span class='smallblacktext'>[ Edited ]</span>
I wonder what is the more reliable way to get the bulk modulus of a solid, given I have a set of energies at different lattice constants.
a) fitting the E(V) data to the Birch-Murnaghan equation of state or b) using the pressure out of the VASP output and plotting it against the volume data, getting dp/dV and getting the bulk modulus out of B=-V0(dp/dV)?
<span class='smallblacktext'>[ Edited ]</span>