<br><br><span class="gmail_quote"><br></span>Hi users,<br> I am in a learning phase of pwscf and now trying to calculate phase transition, <br>I take a simple example AlAs and calculate the total energies - volume for Zincblende (ZB) and Rocksalt (NaCl) Structures,
<br>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.<br>what shoud be the error ? am I doing a silly mistake ?<br>Thanking you,<br><br>
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<br>Mitesh Joshi<br>Department of Physics,<br>S P University, Anand Gujarat India<br>------------------------------------------------------------------------------------------------</span><br><br>