[DFTB-Plus-User] Question about SK files for pair of elements
Reinaldo Pis Diez
reinaldo.pisdiez at gmail.com
Mon Aug 9 19:06:44 CEST 2010
Dear Bálint and folks,
Due to a recent error when trying to run dftb+ with a very simple
example, I've verified that in some SK sets some atoms pairs are
described by exactly the same set, whereas others are not. To be
clearer, the chalc-0-1 set has the following SK files
As-As-skf
As-H.skf
As-S.skf
S-As.skf
H-As.skf -> As-H.skf
in which one can note that H-As and As-H share the same SK file
through a symbolic link, but As-S and S-As are different files
(there is a lot of different numbers if you make a diff on them).
The same happens in pbc-0-2, for example.
My question is, Why are they different? Shouldn't be the same file
as X-Y should interact the same way as Y-X? Am I missing something?
Thanks in advance.
Regards,
Reinaldo
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