[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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