Energy problem using vasp 5.4.4

Problems running VASP, runtime errors, technical questions.
Please check whether the answer to your question is given in
the VASP online manual or has been discussed in this forum

Moderators: Global Moderator, Moderator

Post Reply
Qin Pang
Posts: 1
Joined: Mon Aug 14, 2017 6:20 pm
License Nr.: 5-1653

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.

Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

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

Post Reply