Mz11 281

Previously, this compound had a converged electronic structure and H-I charges with an 8X8X8 Monkhorst-Pack grid and cutoff energy of 25 Hartrees.

1/8/12
Additionally, I reran this calculation after we determined that a 6X6X6 kpt grid with an energy cutoff of 25 hartree was sufficient for generating the DEN files for H-I analysis. Due to problems with Carver which have not yet been solved (something about processors not responding during the submission and beginning of jobs), I ran the new calculation on Hopper, using Abinit v6.4.3

Details:
natom 116
nkpt 54
6X6X6 grid, shifted once
ecut 25 hartree
nband 195
ngfft 108 108 72
convergence after 16 SCF cycles
etot -658.08704405572 hartree

H-I analysis was completed successfully on Carver using the DEN file output by this calculation. Interestingly, the electronic structure calculation wrote the DEN and WFK files after convergence was achieved, but did not finish the EIG file, so the cleanup step was not completed. Why did this happen?

It was observed that the H-I charge differences between the 6X6X6 and 8X8X8 grids were insignificant (an average of <0.01 % change>, so it looks like our convergence studies from before were valid. Kvo3 Planewave Cutoff

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