Aim Bader

The goal here is to compute atomic charges for mz318 and mz358 using the aim program that comes with ABINIT. These charges should provide a useful comparison for those generated by hirshfield and iterative hirshfield methods.

Using the scrip, where N goes from 1-8, all 78 atoms are being run overnight on seven of the wsX machines. I couldn't log into ws1, 6, or 9 and ws11 was having issues running the script, therefore ws5 got a double load. Besides that though, each machine is working in a different folder using the script and running 10 atoms. When I last tried to do this, all of the scripts were run in a single folder and errors were run into because the input file is read at the end of the calculation too, while by then it had already been overwritten. Individual folders for each script should solve this.

I calculated the Aim/Bader charges, however atoms that are identical by symmetry do not always exhibit the same charges (sometimes off by 0.2, quite a lot). This analysis won't be used in the current paper, therefore for now this project has been shelved.

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