[Pw_forum] Fwd: Phase transtion calculation
Stefano Baroni
baroni at sissa.it
Mon Aug 20 12:54:05 CEST 2007
On Aug 20, 2007, at 11:37 AM, Joshi Mitesh wrote:
>
>
>
> 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 ?
Most probably.
Have you tried to repproduce first the E vs. V data of, say, Mujica,
Needs, and Munoz (PRB 52, 8881, 1995)? Have you paid attention to the
fact that the NaCl phase is metallic and requires therefore a special
care for the k-point integration?
Cheers - SB
---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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