[Pw_forum] Car-Parrinello of metal surface
sara.furlan at gmail.com
Wed Jun 1 16:58:55 CEST 2011
I would like to perform a Car-Parrinello molecular dynamics with cp.x code
on a metallic system (alloy surface).
I verified that if you specify
electron_dynamics = 'verlet'
the only possible electron occupations are fixed, witch is not very suitable
for a metal
Can Anybody confirm what I have just affirmed?
Could Anybody suggest me how to perform a CP molecular dynamics of metal
Department of Physics, University of Trieste (Italy)
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users