Structure 4 Single Cell

12/19/10:
Job reached the top of the queue, however I forgot to remove irdden from the input file, thereby ruining the job. Back in the queue, and this time I have tested that the job will run correctly with an inter.sub file.

12/30/10:
I realized that the job which has been sitting in the queue for the last 11 days has a walltime of 5 hours, while structure 1 single cell took 7 hours. I've resubmitted the job with a walltime of 10 hours.

1/5/11:
Density successfully converged after 16 SCF cycles.
Final etot = -1062.0311775828 Hartrees.
Final diff in etot = -1.487E-09.
nkpt = 432.
natom = 132.
ngfft = 90 160 90.
ecut = 35 Hartrees.
Run on 54 nodes, 8 ppn.
It took 29198.8 seconds per processor = 8 hours 7 minutes

2/8/11:
For data comparison, see Ising Data

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