About POMASS in a Simulated annealing run
Posted: Wed Sep 08, 2010 1:48 pm
In the manual of vasp, there is this paragraph:
"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."
I want to know whether or not I can alter the POMASS arbitary. Can I change the mass of H to that of Fe, for example? Thank you.
"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."
I want to know whether or not I can alter the POMASS arbitary. Can I change the mass of H to that of Fe, for example? Thank you.