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>
bulk modulus
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loschen
bulk modulus
Last edited by loschen on Mon Aug 07, 2006 2:54 pm, edited 1 time in total.
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wdv
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bulk modulus
(a). please see:
http://cms.mpi.univie.ac.at/vasp/vasp/node196.html
http://cms.mpi.univie.ac.at/vasp/vasp/node196.html
Last edited by wdv on Thu Aug 10, 2006 4:43 pm, edited 1 time in total.