[DFTB-Plus-User] ShellResolvedSCC

Hargreaves, Laura laura.hargreaves.14 at ucl.ac.uk
Wed Mar 4 16:08:51 CET 2020


Hi,

When is it appropriate to use ShellResolvedSCC? Is it only for spin polarised calculations?

I am using the following parameter sets: mio-1-1, tiorg-0-1 and pbc-0-1. I could not find whether I should use this flag in the .skf and README files.

Many thanks,

Laura  




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