Peyton Cline

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Questions related from Peyton Cline

Why would the 'augmentation part' reading in the OUTCAR file be negative? Is it a bug, or something else?

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...

07 February 2019 5,706 1 View

Is there any reason why the force drift in VASP should change appreciably between 2 calculations in which atomic positions do not change?

UPDATE: SOLVED (See my final comment at the bottom of this page) Apologies for the long post, but I feel that I need to give some context/details about the problem at hand before getting to the...

02 October 2018 7,954 5 View