[Pw_forum] Phase transtion calculation

[jideson]

在 2007-08-20一的 15:05 +0530，Joshi Mitesh写道：
> Hi users,
Dear joshi,
  Do you check the convergence? The  "pulay stress" is also important
when cell  changes.

>              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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-- 
Best regards

Jideson