[Pw_forum] TAGS for simulate annealing

[Paolo Giannozzi]

On Feb 17, 2012, at 2:31 , YY wrote:

> it seems it doesn't work

look better and you will notice lines like the following:
      Thermalization: T ( 544.6K) reduced by -2.000
The temperature is free, not fixed, so it may go up and down, but
the overall trend will be down.

> I check what Q-E can do from Q-E website, and the conclusion is Q-E
> didn't implement the function to simulate annealing.

There is also the possibility to rescale the temperature by a fixed
factor ('rescale-T' and delta_t < 1). If you do not like how these
options work, you can easily modify them: "apply_thermostat"
routine in PW/dynamics_module.f90

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222