Dear Dr. Stefaan, Thanks for your reply. Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1( Volume of two phases at optimized volume) Is it correct?
usually in paper, they find possible pressure-induced phases transition by using Gibbs data. they find difference of Gibbs energy (DeltaG) from two phases and find the pressure which in it DeltaG=0. Can you guide me how i can do that? I know Gibbs=E + PV at zero-temperature. Can you guide me how i can find data (E,P,V) for gibbs calculations in WIEN2k. With best, Mahdi
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