Structure 1 Sc Rt

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

Compound to be put in queue tonight.

2/11/11:
Density successfully converged after 14 SCF cycles.
Final etot = -1062.1232289244 Hartrees.
Final diff in etot = -1.506E-09.
nkpt = 432.
natom = 132.
ngfft = 96 160 96.
ecut = 35 Hartrees.
Run on 54 nodes, 8 ppn.
It took 30180.4 seconds per processor = 8 hours 23 minutes

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