Guide on how to relax a device system

[395235863]

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 !

[Ulrik G. Vej-Hansen]

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.