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Re: [lammps-users] Airebo potential units
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Re: [lammps-users] Airebo potential units


From: Kristof Bal <kristof.bal@...24...>
Date: Fri, 21 Jul 2017 13:23:42 +0200



On Jul 21, 2017 10:41, "zhaoxiao@...4953..." <zhaoxiao@...4953...> wrote:
Helllo everyone,
        When I'm using the airebo potential for carbon nanotubes, the potential file writes that,
    0.002843732471143 epsilon_CC
    0.002064935027177 epsilon_CH
    0.001499422575693 epsilon_HH
    3.4      sigma_CC 
    3.025      sigma_CH 
    2.65      sigma_HH 

        In the input file, I used real units. However, I read the original paper of airebo and they used eV unit for epsilon. 
        So, my question is, if I want to use airebo potential in real  units, do I need to change the three epsilon number for kCal/mol or I just need to do nothing and lammps will change it automatically for me? 

If you want to use airebo in anything other than metal units, you'll have to convert the parameters. But note that the epsilons are not the only parameters with energy units, so you'll have to be very careful.

It's usually much easier to simply use metal units, and convert any numbers LAMMPS gives in post processing.

Kristof
        For example. the first number 0.0028eV equals to 0.0644kCal/mol.
Thanks guys.

赵骁
西安交通大学
动力工程多相流国家重点实验室

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