[CPMD-list] BFGS update

Erik Emilio Santiso eesantis at unity.ncsu.edu
Thu Apr 1 23:41:06 CEST 2004


Hi all,

I have (yet another) question about geometry optimization in CPMD. Is it
possible to use anything other than a BFGS update (say, a Powell update)
when running a geometry optimization with GDIIS?

Thanks!

Erik.



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