[Pw_forum] Simulated annealing

[Paolo Giannozzi]

On Tuesday 26 July 2005 17:26, Yonas Abraham wrote:

> One way is to use cp.x (Car-Parrinello MD) that comes
> with the espresso package. The simple step would be
>
> -minimize the wavefunction
> -minimize the geometry
> -heat the system
> -turn the temperature off and let the geometry relax
>
> But I don't know if there is such thing on the pw.x.

just a clarification: simulated annealing is something distinct
from Car-Parrinello dynamics. The above steps can be performed
either with "Born-Oppenheimer" dynamics (i.e. with electrons 
always on the ground state) or with Car-Parrinello dynamics
(i.e. with an additional dynamics on electrons that keeps them 
close to the groung state). The latter case is not implemented
in PWscf: one has to use either CP or FPMD, both part of the
quantum-espresso distribution.

Also note that temperature control in the current release of 
PWscf is not very sophisticated.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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