[Pw_forum] Car-Parrinello of metal surface

Sara Furlan sara.furlan at gmail.com
Wed Jun 1 16:58:55 CEST 2011

Dear All,

I would like to perform a Car-Parrinello molecular dynamics with cp.x code
(version 4.3.1)
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

Best regards,

Sara Furlan

Department of Physics, University of Trieste (Italy)
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