[Pw_forum] Dynamic Temperature Control and Select Stationary Ions.

[Tim Teatro]

Hello.

I believe I posted a similar question a year or two ago, but A) I don't
think the question was resolved and B) the code has changed, so perhaps what
was once a problem is not now.

My group has a situation where we need to melt a crystal system, and then
cool it back down to make an amorphous structure. Is this possible using any
of the codes in the ESPRESSO package?

If so, how? Do you happen to have an input example?

Also, we have another system in which it would be useful to hold certain
ions stationary while others are free to move under the Verlet algorithm. Of
course we could cheat and set the mass of these atoms to be extremely high,
but I think it would be better to simply stop them completely.

Thank you for your time.

-- 
Timothy A.V. Teatro
University of Ontario Institute of Technology
e.  timtro at gmail.com
p.  905.579.9248
c.  905.442.9248
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