[Wien] MINI
fabella
wfabella at niu.edu
Fri Aug 6 01:23:42 CEST 2004
Hello,
I'm trying to generate a case.scf that will have forces in order to use
mini positions. I've inserted an impurity and still no induced forces,
i guess this is because i'm using a "fixed" space group with no free
structure parameters, unlike TiO2.
How do i generate forces from an impurity/vacancy in a typical space
group like zincblende or diamond? Am i limited to only those space
groups with free structure parameters?
How then would you effectively relax an impurity within a typical space
group structure, will volume optimization suffice?
Thank You much
Wesley
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