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Re: [lammps-users] the sequence of parameters in REBO potential
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Re: [lammps-users] the sequence of parameters in REBO potential


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 19 Apr 2018 07:21:00 -0600

I suggest you look in the code to see how it interprets
the values it reads from the potential file.

Steve

On Wed, Apr 18, 2018 at 1:24 PM, Shenli Zhang <shlzhang@...584...> wrote:
Dear LAMMPS users,

In REBO potential for carbon-hydrogen, there is a Pij term which is a bicubic interpolation depends on the number of neighbor atoms (x=C, y=H). But I'm not sure about the sequence of the coefficients implemented in the potential file? 

For example in a simple unit cubic square case where the x and y vary from 0 to 1 (shown below), is the aij implemented by rows or by columns? 
 

Thank you so much for your help!

Sincerely,

Shenli


--
Shenli Zhang

Graduate Student of Materials Science
University of California, Davis

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