[Pw_forum] molecular dynamics for metallic system

[Mansoureh Pashangpour]

Dear All
I am a PhD. student.I am interested in molecular dynamics for metallic
systems with external
pressure,but at first I began  learning Car-Parrinello  molecular dynamics
and then I used it
for my system with small dt (I am sending its plots for you).Do using CP
with small dtinstead
of BO for metallic systems  obtain correct result or not?
How can I find the best dt ,emass.emass_cutoff for my system in BOMD and
CPMD()?
I want to find affect of external pressure on ions in my system and I must
consider  many ions
in a big cell.can I use a smaller cell with fewer ions to find dt
,emass,...?
I look forward to hearing from you as soon as possible.
Thanks,
Mansoureh
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