[Wien] minimization of internal parameters

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Fri Oct 4 21:55:35 CEST 2013

> In sec. 5.3.2 of UG, it is mentioned that one has to inspect the SCF
> file for significant forces (at least .gt. 5mRy/bohr), otherwise
> internal parameters are more or less at the optimal positions.
> Which force in SCF file its referring to
> 1. Total force :FOR
> 2. Total force w.r.t Global cartesian coordinates :FCA
> 3. Total force w.r.t Global coordinate system :FGL

These are always the same force vector, expressed in different axis 
systems. Hence, it does not matter.


More information about the Wien mailing list