QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AsifShah on February 9, 2024, 06:52

Title: Bug/Error in using MoS2 StillingerWeber2017
Post by: AsifShah on February 9, 2024, 06:52

Dear Admin,

Please fix the bug/error when using StillingerWeber 2017:

Traceback (most recent call last):
  File "/home/user/QV/quantumatk/V-2023.09/bin/../atkpython/bin/atkpython", line 8, in <module>
    sys.exit(__run_atkpython())
             ^^^^^^^^^^^^^^^^^
  File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 900, in __run_atkpython
  File "StillWeber2017.py", line 588, in <module>
    optimized_configuration = OptimizeGeometry(
                              ^^^^^^^^^^^^^^^^^
  File "zipdir/NL/Dynamics/Optimization/OptimizeGeometry.py", line 611, in OptimizeGeometry
  File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 3069, in update
  File "build/atkpython/lib/python3.11/site-packages/tremolox/TremoloBaseCalculator.py", line 499, in _update
  File "build/atkpython/lib/python3.11/site-packages/tremolox/calculation/calculation.py", line 303, in __init__
  File "build/atkpython/lib/python3.11/site-packages/tremolox/calculation/calculation.py", line 246, in wrapper
  File "build/atkpython/lib/python3.11/site-packages/tremolox/calculation/calculation.py", line 421, in _setPotentials
  File "build/atkpython/lib/python3.11/site-packages/tremolox/potentialsets/potentialsetbase.py", line 424, in _register
  File "build/atkpython/lib/python3.11/site-packages/tremolox/potentials/potentials.py", line 1880, in _register
  File "build/atkpython/lib/python3.11/site-packages/tremolox/potentials/potentials.py", line 1870, in _convertValues
  File "build/atkpython/lib/python3.11/site-packages/tremolox/potentials/checks.py", line 144, in apply
TypeError: The parameter B = 84.0315436536 Ang**4 must have a unit that can be converted to Ang**5.0.


Paper: M. Wen, S. N. Shirodkar, P. Plechá?, E. Kaxiras, R. S. Elliott, and E. B. Tadmor, A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis, Journal of Applied Physics, 122, p. 244301, 2017.

Thanks

Title: Re: Bug/Error in using MoS2 StillingerWeber2017
Post by: Julian Schneider on February 9, 2024, 17:56

This is a bug that we have fixed for the upcoming service pack.
To work around it in the current version please use the calculator in the attached file (which has been egenrated by exporting to script with "Report All" and in the script replacing Angstrom**4 by Angstrom**5 in the Stiwe2Potential() definitions).

Title: Re: Bug/Error in using MoS2 StillingerWeber2017
Post by: AsifShah on February 10, 2024, 18:47

Thanks it worked.