07 February 2019 1 6K Report

I'm calculating the lowest-energy triplet state (ISPIN=2, NUPDOWN=2) of a system comprising an organic molecule attached to a silicon surface. After performing an electronic minimization, I'm seeing the following output in my OUTCAR file for this system:

eigenvalue-minimisations : 38300

total energy-change (2. order) :-0.9235746E-04 (-0.2775273E-06)

number of electron 1086.0000388 magnetization 1.9999998

augmentation part -42.1581394 magnetization 0.1063087

The "augmentation part" is registering at roughly -42, which doesn't make a lot of sense to me. Only the last iteration of the minimization is shown above, but this negative value for the "augmentation part" occurs during all self-consistent steps after the initial NELMDL=-5 non-consistent steps. In my previous work, I've never seen this number be negative. I've also only done non-spin-polarized singlet states in the past, so perhaps the above is caused by the spin-polarized triplet nature of the calculation? I'm not sure. Any information on why this occurs and whether it's OK to see this would be greatly appreciated.

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