Structure 1 Double Cell

Files prepared and density convergence / ETotal calculation put into the queue on 54 nodes with 8 ppn and a walltime of 10 hours.

Upon seeing that double cell 2, 3, and 4 had failed, I managed to hold this job before it ran such that I can fix the error using interactive runs and then fix the input file and release the job to run fully. For more information, see Structure 3.

For update, see Structure 3.

For update, see Structure 3.

For update, see Structure 3.

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