[Pw_forum] Fwd: Phase transtion calculation

[Joshi Mitesh]

Hi users,
             I am in a learning phase of pwscf and now trying to calculate
phase transition,
I take a simple example AlAs and calculate the total energies - volume for
Zincblende (ZB) and Rocksalt (NaCl) Structures,
but when I plot Enthalpy ( H = E +PV ) --> P  curve after fitting EOS  using
ev.x.  the curves  crosses at 0 kbar. which is wrong.
what shoud be the error ? am I doing a silly mistake ?
Thanking you,


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Mitesh  Joshi
Department of Physics,
S P University, Anand Gujarat India
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