The ABINIT Users Mailing List ( CLOSED )

[Aaron Deskins <aarondesk@yahoo.com>]

Hello fellow abiniters,
  Is there a bug with the BFGS (ionmov 2) algorithm?
Whenever I fix (using iatfix) atoms, the BFGS
algorithm just drives the forces higher, rather than
lower as it should do. I know the BFGS algorithm works
fine with atom-fixing in other programs (i.e.
Gaussion98), but for some reason I can't get it to
work with Abinit. I've been stuck with damped dynamics
(ionmov 1), which is somewhat slow to converge.

thanks,

Aaron Deskins

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