[Pw_forum] car parrinello md
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.
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users