[DFTB-Plus-User] molecular dynamics by dftb+

刘雷 luminescence at ciomp.ac.cn
Tue Dec 4 04:08:36 CET 2012


Dear all,
I encounter another confused problem.
Now that the conduction band of Si can't be simulated correctly by dftb+ because of the SK-files only contain s and p channels, can I use the same S-K files to do molecular dynamics?
And if the results of molecular dynamics uding the same S-K files are reasonalbe?




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