[CPMD-list] CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION

[liu liuxiandong]

Dear CPMDers,

In an OPTIMIZE GEOMETRY test, I set the
CONVERGENCE GEOMETRY to be 2.0D-5. But, I found that it continued to run
when the output terms (GEMAX, CNORM, DETOT) were all lower than 2.0D-5.
Then, what does the CONVERGENCE GEOMETRY work for ?

I also want to fix the CELL during the OPTIMIZE GEOMETRY, that is, only
optimize the positions of ions but keep the volume and shape of the CELL.
How to tell CPMD to do this ?
Thanks for any suggestions.

BEST

XIANDONG LIU
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