[Pw_forum] Temperature Control AND RDF
Timothy A.V. Teatro
timtro at rogers.com
Tue Aug 3 22:46:34 CEST 2004
I'm sorry to bug you with a bit of the same question, but I never did
get a good answer to my question (statement?). Probably because I worded
it very poorly.
I basically need very very close control over the temperature, and the
rate of change of the temperature. Not so much that the system does not
move realistically. I just need to be able to simulate turning the
temperature up very high, and cooling it at various rates. It would also
be advantageous to be able to 'restart' the simulation, but some tests I
have run, combining temperature scaling and restarting have not gone
well. The first part runs fine. But when I start again, the system
usually blows up, and the particles go flying out of the system.
I would also like to know if it is possible to get PWscf to create data
for a plot of the radial distribution function?
Thank you very much!
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