Mz464

Previously, this compound had a converged electronic structure and H-I charges with an 6X6X6 Monkhorst-Pack grid and cutoff energy of 35 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 108
nkpt 258
6X6X6 grid, shifted four times
0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ecut 25 hartree
nband 162
ngfft
convergence after 18 SCF cycles
etot -508.49414154688 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 35 and 25 Hartree were insignificant (an average of <1. % change>, so it looks like our convergence studies from before were valid. Kvo3 Planewave Cutoff

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