QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: dua.harkishan@yahoo.com on February 16, 2024, 10:45
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I am trying to run a semi-empirical molecular dynamics calculation on a carbon nanotube. But when I submit the job, I get the error message
File "CNT.py", line 111, in <module>
method=method
File "zipdir/NL/Dynamics/MolecularDynamics/MolecularDynamics.py", line 677, in MolecularDynamics
File "zipdir/NL/Dynamics/MolecularDynamics/DynamicsEnergyForcesStress.py", line 31, in wrapped_analysis
File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 45, in forcesFunction
File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 108, in _update
File "zipdir/NL/Calculators/SemiEmpirical/HuckelCalculator/Analysis/EnergyForcesStress.py", line 34, in calculateHuckelEnergyForcesStress
File "zipdir/NL/Calculators/SemiEmpirical/HuckelCalculator/Analysis/EnergyForcesStressUtilities.py", line 216, in setupEnergyForcesStress
NL.ComputerScienceUtilities.Exceptions.NLValueError: No PairPotential given, which is required in order to calculate forces or stress.
Attached with this message is the input file that I am trying to run.
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Yes, this is expected for most semiempirical models, as they only contain parameters for the electronic structure, not forces and stress, and hence cannot be used for geometry optimization, MD, or phonons. The exception is DFTB, which typically works for all that.