[DFTB-Plus-User] Question regarding GeometryOptimization driver and FixAngles/FixLengths options
Reinaldo Pis Diez
reinaldo.pisdiez at gmail.com
Tue Feb 22 20:41:36 CET 2022
Dear folks,
Recently I've noted that when using the new GeometryOptimization driver
in dftb+ 21.2 the combination
LatticeOpt = Yes
FixAngles = Yes
FixLengths = {No No Yes}
prints an error message and exits the program. I have to use the 'old'
driver, Driver = LBFGS{...} instead. There is no problem to me in doing
that, but the userguide says that that syntax will be deprecated in the
future and I want to know if the new syntax is fully functional.
Thanks! Best regards,
Reinaldo
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