[CPMD-list] Is the CONVERGENCE GEOMETRY enough for geometry optimization ?

liu liuxiandong xiandongliu at gmail.com
Sat Apr 21 08:49:11 CEST 2007


Dear CPMDers,

Since the CONVERGENCE GEOMETRY criteria checks the G
then, is the CONVERGENCE GEOMETRY criteria enough for geometry optimization
?  I saw that the convergence tolerances include Energy tolerance and
Displacement besides the Max. force tolerance in other code such as CASTEP.

Thanks.


BEST,

XIANDONG LIU
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