<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Your question is not specific to to CP, nor to QE. If I were you, I wouldn't dare to tackle any ab-initio calculation of crystal/amorphous melting (a highly non trivial problem), before being sure you understand all the theoretical and practical subtelties, which you learn from a textbook in statistical mechanics (the former) or (classical) computer simulations (the latter). A good starting point may be Frenkel & Smit's "understanding molecular simulations". HTH - SB<div><br><div><div>On Dec 14, 2011, at 6:56 PM, bhabya sahoo wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">i am a new user of quantum espresso<div>i want to the cp molecular dyanamics to study some materials</div><div>having solid to liquid transition but i donot know how to represent supercell of any structure</div><div>and how to calculate the T/P graph for a liquid system</div>
<div><br></div><div><br></div><div>is there any reference available</div><div>to know more about the simulation and making supercell for different systems</div><div><br></div><div><br></div><div><br></div><div><br></div>
<div><br></div><div>Bd SAHOO</div><div>BARC</div><div>MUMBAI</div>
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