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<br><div><div>On Aug 20, 2007, at 11:37 AM, Joshi Mitesh wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><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 ?</blockquote><div><br class="webkit-block-placeholder"></div>Most probably. </div><div>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?</div><div><br class="webkit-block-placeholder"></div><div>Cheers - SB</div><div><br class="webkit-block-placeholder"></div><div> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; 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