[DFTB-Plus-User] Please help me with questions in using own defined skf file

[kongerer]

Dear all,




When I am using DFTB+ calculating atoms with my own defined skf file, I encountered the following problem:

--------------------------------------------------------------------------------
Reading SK-files:
Done.


Processed input in HSD format written to 'dftb_pin.hsd'

Starting initialization...
--------------------------------------------------------------------------------
ERROR!
-> Failure in short-range gamma cut-off : requested tolerance too large :   0.000000



It is difficult for me to track this problem. Could anyone please help me with this?




Many thanks!
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