[Wien] minimization of internal parameters

saurabh samant saurabhsamant9 at gmail.com
Fri Oct 4 20:27:44 CEST 2013


Dear WIEN2k authors and users,

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

Thanking you,
Saurabh Samant


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