mz12-054 Calculations

Jacob's Notebook

06/23/12 Successfully converged electron density on XSEDE Blacklight in 28 iterations.

Some key input variables:
mkmem 0
chkprim 0
ecut 35.0
ngkptp 6 6 6
nshiftk 1

nstep 50
toldfe 1e-7

The input.sub file was modeled after documentation here
ncpus=32 to accommodate the 27 k-points

The density converged in 28 iterations which took 56 hours. This successful run was the fifth identical attempt on XSEDE. Previous runs had ended at 2, 8, 9, and 1 iterations for unknown reasons….this highlights the unpredictability of XSEDE, yet persistence pays off!

ELFs created using documentation here

IH charges converged in 88 iterations

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