[DFTB-Plus-User] Unit of forces in DFTB+

Ben Hourahine benjamin.hourahine at strath.ac.uk
Wed May 22 09:44:26 CEST 2013

Hi Wu,

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

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