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In NEB calculations, I am getting much higher energy values.

00    -395.94910849  = 0
01    37.30329488    = 37.30329488+395.94910849 = 433.25240337
02    1018.48104960  = 1018.48104960+395.94910849 = 1414.43015809
03   1001.09925193   = 1001.09925193+395.94910849 = 1397.04836042
04   37.79655317   = 37.79655317+395.94910849 = 433.74566166
05  -395.95035434 = -395.95035434+395.94910849 = -0.0012458499999752348

In literature, I have seen energy values in a few eV. I am not getting what could be the possible reason for getting such high energy values. What next I can do in this case. If anyone is familiar with this type of issue, please suggest.

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  • $\begingroup$ I gave my +1 long ago, but I wonder if there's any update you can give us after all these months? Also, are you still actively in need of an answer to this question? $\endgroup$ Oct 12, 2023 at 15:39
  • $\begingroup$ @NikeDattani I stop these calcultions after getting unusal results. I don't need answer any more, change the idea of work in this direction. $\endgroup$ Oct 14, 2023 at 20:27

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Since the author of this question no longer needs an answer, we are prioritizing more urgent questions in the unanswered queue, but if anyone want to answer this question, please ping me in a comment or click Flag and say so, and this Community Wiki answer will be deleted.

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