[DFTB-Plus-User] Maximal force component
SN Ism
s.nenon at ism.u-bordeaux1.fr
Mon Jul 23 14:48:13 CEST 2012
Dear all,
I have a question regarding geometry optimization procedure.
If I extract the maximal force component at each step of an
optimization, the value is sometimes under the MaxForceComponent value
defined in dftb_in.hsd, but the calculation doesn't stop.
Here is an example of successive max. force component values with
"MaxForceComponent = 1.0E-004" in dftb_in.hsd:
[...]
/ Maximal force component: 0.340670E-03
Maximal force component: 0.237792E-03
Maximal force component: 0.191656E-03
Maximal force component: 0.806561E-03
Maximal force component: 0.261729E-03
Maximal force component: 0.836619E-04
Maximal force component: 0.403719E-03
Maximal force component: 0.150409E-03
Maximal force component: 0.305756E-03
Maximal force component: 0.193205E-03
Maximal force component: 0.942486E-04
Maximal force component: 0.406284E-03
Maximal force component: 0.246716E-03
Maximal force component: 0.672994E-03/
[...]
Is this due to another criterion, or an error?
Thank you by advance
S. Nenon
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