Structure 1 Double Cell

12/30/10:
Files prepared and density convergence / ETotal calculation put into the queue on 54 nodes with 8 ppn and a walltime of 10 hours.

1/5/11:
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.

1/11/11:
For update, see Structure 3.

1/23/11:
For update, see Structure 3.

2/8/11:
For update, see Structure 3.