06/23/12 Successfully converged electron density on XSEDE Blacklight in 28 iterations.
Some key input variables:
ngkptp 6 6 6
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