Energy problem using vasp 5.4.4

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Qin Pang
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Energy problem using vasp 5.4.4

#1 Post by Qin Pang » Thu Aug 24, 2017 12:14 am

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.

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Re: Energy problem using vasp 5.4.4

#2 Post by admin » Fri Aug 31, 2018 10:55 am

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

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