I am trying to use vasp 5.4.4 but the total energy is completely different from the result I get using earlier vasp code. I also compared the energy difference such as adsorption energy, but it doesn't make sense.
Has anyone noticed such problem before? Any suggestions? Thank you very much.
Energy problem using vasp 5.4.4
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Qin Pang
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Re: Energy problem using vasp 5.4.4
please tell us which vasp-versions do you compare
usually the total energies do not change when using different vasp versions, this is well-tested.
therefore I suppose that
-- either there were differences in your inputs
-- or runtime-errors when you did the calculations
usually the total energies do not change when using different vasp versions, this is well-tested.
therefore I suppose that
-- either there were differences in your inputs
-- or runtime-errors when you did the calculations