[DFTB-Plus-User] What is SCC error?

jsxz jsxzzhangchao at 126.com
Sun Mar 10 01:24:16 CET 2013

Dear all,

In the SCC-DFTB, there are Total electronic, Diff electronic and SCC error.
What is SCC error? In the manual, it says that SCC error is the error in the charges, How to get the charges?
For example:
*********Geometry step:0
iSCC     Total electronic                               Diff electronic                                 SCC error
1               -0.39511797E+01                           0.00000000E+00                             0.88081627E+00
2               -0.39705438E+01                          -0.19364070E-01                              0.55742893E+00
3               -0.39841371E+01                          -0.13593374E-01                              0.32497352E-01
How to get the value of 0.88081627?

Any comment or suggestion is appreciated.

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