[Wien] possible pressure-induced transition

MAHDI SALMANI HIRMAND mahdisa_right at yahoo.com
Thu Feb 27 11:31:21 CET 2014


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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