QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: amitwsu on July 22, 2016, 05:06

Title: Potential for W He
Post by: amitwsu on July 22, 2016, 05:06

I notice that there are no potential for W-He system. May I please request to add W-He and W-H-He potential to ATK.

Here is the link with potential for this system
http://www.ctcms.nist.gov/potentials/W.html#W-H-He

http://www.ctcms.nist.gov/potentials/W.html

Thanks
Amit

Title: Re: Potential for W He
Post by: Julian Schneider on July 22, 2016, 09:32

You actually do it yourself.
First you need to save the file  potential-WHHe-EAM1.eam.alloy (or  potential-WHHe-EAM2.eam.alloy, depending on which one you want to use) from the website into your project folder.
Then you need add the following calculator section to your script:

Code

potentialSet = TremoloXPotentialSet(name = 'EAM_WHeH')

# Add the particle types.
potentialSet.addParticleType(ParticleType(
    symbol='W',
    mass=183.85*atomic_mass_unit,
    atomicNumber=74
))
potentialSet.addParticleType(ParticleType(
    symbol='H',
    mass=1.00794*atomic_mass_unit,
    atomicNumber=1
))
potentialSet.addParticleType(ParticleType(
    symbol='He',
    mass=4.0026*atomic_mass_unit,
    atomicNumber=2
))

# Here you need to set the right filename of the potential file.
potential = EAMsetflPotential(file = 'potential-WHHe-EAM1.eam.alloy', splineType = 'natural')
potentialSet.addPotential(potential)
calculator = TremoloXCalculator(parameters=potentialSet)

bulk_configuration.setCalculator(calculator)

and then proceed as normal.
If you have trouble setting up a script in the ScriptGenerator, because there is no potential available, you can try and set up a DFT calculator as a place holder instead, set up the desired simulation script, send it to the Editor, and then replace the DFT-calculator section by the code above.

But, we'll definitely consider adding the potential to our database, as well.