Differences

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--- tersoff [2013/08/07 16:06] – daniel
+++ tersoff [2013/08/15 15:14] – add imd and lammps daniel
@@ Line 10: / Line 10: @@
 ----
-The Tersoff potential<sup>1</sup> is available when //potfit// is compiled with the
+The Tersoff potential((J. Tersoff, //Phys. Rev. B// **39**, 5566 (1989) ))
-''tersoff'' flag, which also implies the ''apot'' flag for analytic potentials.
+is available when //potfit// is compiled with the ''tersoff'' flag, which also implies
+the ''apot'' flag for analytic potentials.
 ===== Basic Theory =====
@@ Line 17: / Line 18: @@
 The total potential energy is defined as
-$$E_{\text{total}}=\frac{1}{2}\sum_{i,j}^{N}\Phi_{ij}\left(r_{ij}\right)=
+$$E_{\text{total}}=
 \frac{1}{2}\sum_{i,j}f_c(r_{ij})\left(A_{ij}e^{-\lambda_{ij}r_{ij}}+b_{ij}B_{ij}
 e^{-\mu_{ij}r_{ij}}\right)$$
@@ Line 72: / Line 73: @@
 ==== IMD output ====
+An analytic IMD potential which can be used with the ''tersoff2'' option of IMD is written to ''*.imd.tersoff.pot''.
+This file, however, may not be used as a potential file for IMD. Instead, its contents need to be copied
+INTO the IMD parameter file.
 ==== LAMMPS output ====
------
+The potential can also be written in LAMMPS format. The name of the output file is ''*.lammps.tersoff''.
-. J. Tersoff, //Phys. Rev. B// **39**, 5566 (1989)