QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: 395235863 on April 20, 2016, 14:32
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Dear all,
In the last part of the tutorials (http://docs.quantumwise.com/tutorials/device_relaxation.html).I used device.py (http://docs.quantumwise.com/_downloads/device.py)
something wrong:
Traceback (most recent call last):
File "device.py", line 24, in <module>
device = opt.run()
File "C:\Users\123\Desktop\device\optimize.py", line 291, in run
xopt = opt.run()
File "C:\Users\123\Desktop\device\optimize.py", line 202, in run
self.res = minimize_scalar(self.f, bracket=bracket, options={'xtol':self.xtol, 'maxiter':50})
File ".\build\lib\site-packages\scipy\optimize\_minimize.py", line 473, in minimize_scalar
File ".\build\lib\site-packages\scipy\optimize\optimize.py", line 1796, in _minimize_scalar_brent
File ".\build\lib\site-packages\scipy\optimize\optimize.py", line 1640, in optimize
File ".\build\lib\site-packages\scipy\optimize\optimize.py", line 1617, in get_bracket_info
File ".\build\lib\site-packages\scipy\optimize\optimize.py", line 1932, in bracket
File "C:\Users\123\Desktop\device\optimize.py", line 188, in f
y = self.total_energy(x)
File "C:\Users\123\Desktop\device\optimize.py", line 277, in totalEnergy
self.nc2, force)
File "C:\Users\123\Desktop\device\optimize.py", line 103, in doRelax
optimizer_method=LBFGS())
File ".\zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 310, in OptimizeGeometry
File ".\zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 376, in runRelaxation
File ".\zipdir\NL\Dynamics\ASEAtomsInterface.py", line 289, in get_forces
File ".\zipdir\NL\Dynamics\ASEAtomsInterface.py", line 164, in _update
File ".\zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 237, in <lambda>
File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 382, in _simplifiedCalculateTotalEnergy
File ".\zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 1072, in update
File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 216, in _update
File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 712, in _configure_tremolo_model
File ".\build\lib\site-packages\tremolox\TremoloXPotentialSet.py", line 11484, in _register
RuntimeError: Particle S is not defined in the potential!
need your help! Thank you !
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It looks like you might have changed the element of some of the atoms to something not supported by the potential. Do you do the tutorial exactly as it is written or have you made modifications? In the latter case, please provide your scripts.