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Lots of Waiting

Updated: Jul 30, 2019

Unfortunately, this week has been overtaken by a long submission queue. I haven't made much progress toward testing new functionals as I've had to wait days for a single job to run. Last week, it took 4 days (no exaggeration) for one of my submissions (which consists of multiple jobs containing the entire distortion path so at least when the job finished running I was done testing that functional for both materials). I'm currently waiting another 2 days so far to obtain results for the next functional. Hopefully, after the large jobs above me run, I'll be able to submit more and obtain my results in a shorter amount of time.


As far as the results for the one functional I was able to test (N12) for both PTO and BTO, N12 completely underestimates the band gap and is the worst result obtained by any other functional tested by me. It produces a low estimate of the change in energy between the tetragonal and cubic states (about the same as my results for LDA). Polarization is within the correct range.



My job is two away from running, but it's been between 2-4 space away from running all day.

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