[DFTB-Plus-User] Format of skf files

Carlos Reis carlos.loia.reis at gmail.com
Wed Sep 2 18:03:04 CEST 2009


Dear Bálint

Some skf parameter files have lines like the following after the 3rd
(in the homonuclear case) while others do not:

20*1.0
20*1.0
20*1.0
20*1.0
20*1.0
20*1.0
20*1.0
20*1.0
20*1.0

Does this means that the Hamiltonian and Overlap matrix elements start
at 1.0 and then "jump" discontinuously  to other values? I'm a bit
puzzled about this.

Any help will be greatly appreciated.

Best regards, Carlos Reis.


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