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

From: Shenli Zhang <shlzhang@...584...>
Date: Wed, 18 Apr 2018 12:24:29 -0700

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!



Shenli Zhang

Graduate Student of Materials Science
University of California, Davis