[Pw_forum] car parrinello md

Youssef Aharbil aharbil at gmail.com
Fri Apr 17 14:21:25 CEST 2015

Dear Quantum espresso Community,

I want to use the car parrinello molecular dynamics code cp.x, but first i
want to ask some basics questions about this techniques:

1-What was the main motiviation  for the use of the car parrinello md  over
the conventional variable cell relation (bfgs and damp)?
2-Is it 100% ab inition md?
3-Is there any gain in therms of accuracy or speed vs the conventinoanl
4-Can I use it on crystals?

Thanks in advance.

Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
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