[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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