[Pw_forum] md simulation

[Stefano Baroni]

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
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---
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 pensée - Jean Piaget

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