Simulated annealing

Simulated annealing runs can be very helpful for an automatic determination of favourable structural models. A few points should be kept in mind.

• Usually a simulated annealing run is more efficient if all masses are equal, since then the energy dissipates more quickly between different vibrational modes. This can be done by editing the lines POMASS in the POTCAR file. The partition functions remains unaffected by a change of the ionic masses.
• The timestep can be chosen larger than usual, in particular if the masses have been changed.
• The temperature should be decreased only slowly. This can be done by decreasing the temperature (TEBEG) in the INCAR file and using the Nose thermostat.