[DFTB-Plus-User] Unit of forces in DFTB+
benjamin.hourahine at strath.ac.uk
Wed May 22 09:44:26 CEST 2013
its reported in Hartree / Bohr. If you add the option
CalculateForces = Yes
they should be output (see the manual).
On 22/05/13 04:46, WU Qi wrote:
> Hi, everyone!
> what is the unit for the forces printed in the detailed.out file ? Is
> it ev/Ang?
> By the way, I found that there is no output of force if there is no
> geometry optimization.
> How to get the forces on each atom when geometry optimization is not
> done (or single point calculation)?
> Thanks in advance,
> Wu Qi
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
Strathclyde 2012 THE Awards UK University of the Year
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
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