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
On Dec 14, 2011, at 6:56 PM, bhabya sahoo wrote: > i am a new user of quantum espresso > i want to the cp molecular dyanamics to study some materials > having solid to liquid transition but i donot know how to represent > supercell of any structure > and how to calculate the T/P graph for a liquid system > > > is there any reference available > to know more about the simulation and making supercell for different systems > > > > > > Bd SAHOO > BARC > MUMBAI > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/01a46a27/attachment-0001.htm
