What is dE - revisited

Question on input files/tags, interpreting output, etc.

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KWH
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What is dE - revisited

#1 Post by KWH » Mon Sep 27, 2021 8:25 pm

In an earlier post, there was this answer to the question of the meaning of dE
"dE always refers to some energy difference, but as there are many selfconsistency loops and minimization algorithms, e.g., the ionic relaxation, electronic relaxation, line minimization, and the diagonalization of the Kohn–Sham Hamiltonian, it might not be obvious which energy difference it refers to. A more detailed summary of each relaxation step can be found in the OUTCAR file!"

I am unable to find any reference to dE in the OUTCAR. What should I be looking for?

My problem is that the calculation converges and meets the electronic and force convergence requirements, but dE is huge (like 20). Is this OK or symptomatic of a deeper problem?

Thank you

andreas.singraber
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Re: What is dE - revisited

#2 Post by andreas.singraber » Mon Oct 04, 2021 1:59 pm

Hello!

Just for reference, here is the old post: forum/viewtopic.php?f=4&t=18207

In the OUTCAR file you can find the dE information in the line

Code: Select all

...
total energy-change (2. order) : 0.2253527E+02  (-0.1987010E+03)
...
However, this is just one example taken from an MD run.. to give you some useful advice, can you attach the files from your VASP run according to the forum guidelines.

Thank you!

Best,

Andreas Singraber

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