This also applies for the relaxation of structures within the CRT calculations to find migration pathways.
In the latter case the time constant of the Berendsen thermostat is set to \unit[1]{fs} in order to achieve direct velocity scaling, which corresponds to a steepest descent minimization driving the system into a local minimum, if the temperature is set to zero Kelvin.
However, in some cases a time constant of \unit[100]{fs} turned out to result in lower barriers.
This also applies for the relaxation of structures within the CRT calculations to find migration pathways.
In the latter case the time constant of the Berendsen thermostat is set to \unit[1]{fs} in order to achieve direct velocity scaling, which corresponds to a steepest descent minimization driving the system into a local minimum, if the temperature is set to zero Kelvin.
However, in some cases a time constant of \unit[100]{fs} turned out to result in lower barriers.