[DFTB-Plus-User] Problem with Driver = Geometry-optimization

Brault Pascal pascal.brault at cnrs.fr
Mon Jun 30 15:56:14 CEST 2025


Dear Developper,
I got the following error message
###############################
Reading input file 'dftb_in.hsd'
Parser version: 9

--------------------------------------------------------------------------------
Reading SK-files:
Done.
ERROR!
-> Invalid driver 'GeometryOptimization'
Path: dftbplusinput/Driver
Line: 5-11 (File: dftb_in.hsd)
##############################

But the code lines are simply like the basics example :
Driver = GeometryOptimization {
   Optimizer = Rational {}
   MovedAtoms = 1:-1
   MaxSteps = 100
   OutputPrefix = "geom.out"
   Convergence {GradElem = 1E-4}
}

thanks alot for the help.
Pascal
PS I am new to DFTB+.


-- 
Pascal Brault
Directeur de Recherche CNRS
Associate-Editor European Physical Journal Applied Physics (EPJ AP)
GREMI UMR 7344 CNRS Université d'Orléans
+ 33 2 38 41 71 25
https://www.univ-orleans.fr/gremi/pascal-brault
https://cv.hal.science/pascalbrault
https://www.epjap.org
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