QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bfazi on October 27, 2016, 11:25

Title: Graphene Young’s modulus
Post by: bfazi on October 27, 2016, 11:25

Hello,
I have recently calculated the Graphene Young’s modulus, but I got error during the simulation. I sent the error in the following:
Traceback (most recent call last):
  File "mdtrajectory_graphene.py", line 257, in <module>
    pre_step_hook=strainer,
  File "./zipdir/NL/Dynamics/MolecularDynamics/MolecularDynamics.py", line 185, in MolecularDynamics
  File "./zipdir/NL/Dynamics/Utilities.py", line 749, in checkHookFunction
  File "./zipdir/NL/Dynamics/Utilities.py", line 769, in checkSignature
NL.ComputerScienceUtilities.Exceptions.NLTypeError: The function signature of parameter, pre_step_hook, must take 5 arguments.

My input script has been attached to this post.

Title: Re: Graphene Young’s modulus
Post by: Umberto Martinez on October 27, 2016, 13:11

The updated script for 2016 is attached, with diff:

Code

13c13
<     def __call__(self, step, time, configuration, forces, stress):
---
>     def __call__(self, step, time, configuration):
35c35
<         configuration.setBravaisLattice(UnitCell(u1,u2,u3))
---
>         configuration._setBravaisLattice(UnitCell(u1,u2,u3))
48,49d47
< 

Title: Re: Graphene Young’s modulus
Post by: Umberto Martinez on October 28, 2016, 09:43

what do you mean by wrong results, did you get an error?
Sure, you need to tune the MD parameters to adapt to your case. since the settings used in the tutorial give good results for a CNT.