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Simulated annealing runs can be very helpful
for an automatic determination of favorable 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 explored configuration space remains unaffected by a change of the
ionic masses, since the partition functions is a product
of the m
- The timestep can be chosen larger than usually, 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.
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