[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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