[Pw_forum] Simulated annealing

Diep Vinh Quang vdiep at ictp.it
Tue Jul 26 16:46:46 CEST 2005


Dear pwscf users,

Does anyone know how to include the simulated annealing technique into the
pwscf code in order to find the best configuration of atoms in a unit cell
(lowest energy)?

My system is polyethylene and at very high pressure it has a lot of local
minimums. Therefore we need to find the global one.

Thank you very much in advance.

Best regards
Vinh




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