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.
About POMASS in a Simulated annealing run
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yjwang
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About POMASS in a Simulated annealing run
Last edited by yjwang on Wed Sep 08, 2010 1:48 pm, edited 1 time in total.
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support_vasp
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Re: About POMASS in a Simulated annealing run
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP