Structure 1 Single Cell

12/20/10:
Density successfully converged after 14 SCF cycles.
Final etot = -1062.0498905103 Hartrees.
Final diff in etot = -1.910E-08.
nkpt = 432.
natom = 132.
ngfft = 90 160 90.
ecut = 35 Hartrees.
Run on 54 nodes, 8 ppn.
It took 25872.0 seconds per processor = 7 hours 11 minutes

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

2/12/11:
In order to examine the convergence of total energy as a function of the size of the k-point grid, the density from the 6x6x6 calculation was read in and converged for an 8x8x8 grid:

Density successfully converged after 20 SCF cycles.
Final etot = -1062.0498777150 Hartrees.
Final diff in etot = -1.699E-09.
nkpt = 1024.
natom = 132.
ngfft = 90 160 90.
ecut = 35 Hartrees.
Run on 64 nodes, 8 ppn.
It took 71044.3 seconds per processor = 19 hours 44 minutes

Etot(6x6x6) - Etot(8x8x8) = -1.27953E-05 Ha = -0.34818 meV, therefore, as with mz342, the energy actually rose as a result of more k points, however the difference is quite small.

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