Mz342

12/7/10:
Density successfully converged after 14 SCF cycles.
Final etot = -1061.6914618755 Hartrees.
Final diff in etot = -1.160E-08.
nkpt = 171.
natom = 132.
ngfft = 90 90 160.
ecut = 35 Hartrees.
Run on 22 nodes, 8 ppn.
It took 25538.5 seconds per processor = 7 hours 6 minutes

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

2/11/11:
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 14 SCF cycles.
Final etot = -1061.6914528545 Hartrees.
Final diff in etot = -3.881E-10.
nkpt = 364.
natom = 132.
ngfft = 90 90 160.
ecut = 35 Hartrees.
Run on 46 nodes, 8 ppn.
It took 32355.9 seconds per processor = 8 hours 59 minutes

Etot(6x6x6) - Etot(8x8x8) = -9.021E-06 Ha = -0.2455 meV, therefore the energy actually rose as a result of more k points, however the difference is quite small.

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