Mz342 Rt

2/10/11:
For data comparison, see Ising Data

Compound to be put in queue tonight.

2/11/11:

Density successfully converged after 16 SCF cycles.
Final etot = -1061.7815750834 Hartrees.
Final diff in etot = -7.135E-10.
nkpt = 171.
natom = 132.
ngfft = 96 96 160.
ecut = 35 Hartrees.
Run on 22 nodes, 8 ppn.
It took 29891.8 seconds per processor = 8 hours 18 minutes

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