QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: amitwsu on June 22, 2020, 17:28

Title: Using MEAM potential in ATK
Post by: amitwsu on June 22, 2020, 17:28

Hi, We are developing MEAM potential and would like to test it in ATK.  Is there a standard format for MEAM potential coded in ATK.

The example provided in ATK is for SiO2, (potential name MEAM_SiOAu_2005).  This potential is developed by Kuo and Clancy and has a formalism which is different from other MEAM formalism. For example,  the embedding function for SiO2 is written as

F(rho) = A * E0 * rho * log(rho)

whereas some other formalisms use

F(rho) =  a * rho^(1/2) + b * rho^2 + c * rho^3

Can anyone recommend how to use MEAM potential in ATK.  We are using MEAMfit code to generate the MEAM potential and here is the paper that describes the formalism of MEAM potential.  http://dx.doi.org/10.1016/j.cpc.2015.05.016

The code that we used for generating MEAM potential can write output in LAMMPS format. Is there a way to use that in ATK?

Thanks
Amit

Title: Re: Using MEAM potential in ATK
Post by: mlee on June 23, 2020, 08:53

It will be helpful to read MEAM manual: https://docs.quantumatk.com/manual/Types/MeamPairPotential/MeamPairPotential.html
You can also see the example.