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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7770 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-02-13 16:13:49 +00:00
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15
doc/pair_meam_spline.html
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@ -18,7 +18,8 @@
<P><B>Examples:</B> <P><B>Examples:</B>
</P> </P>
<PRE>pair_style meam/spline <PRE>pair_style meam/spline
pair_coeff * * Ti.meam.spline pair_coeff * * Ti.meam.spline Ti
pair_coeff * * Ti.meam.spline Ti Ti Ti
</PRE> </PRE>
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
@ -26,15 +27,11 @@ pair_coeff * * Ti.meam.spline
using a variant of modified embedded-atom method (MEAM) potentials using a variant of modified embedded-atom method (MEAM) potentials
<A HREF = "#Lenosky">(Lenosky)</A>. The total energy E is given by <A HREF = "#Lenosky">(Lenosky)</A>. The total energy E is given by
</P> </P>
<CENTER><IMG SRC = "Eqs/pair_meam_spline_1.png"> <CENTER><IMG SRC = "Eqs/pair_meam_spline.jpg">
</CENTER> </CENTER>
<P>with the density at atom i <P>where rho_i is the density at atom I, theta_jik is the angle between
</P> atoms J, I, and K centered on atom I. The five functions Phi, U, rho,
<CENTER><IMG SRC = "Eqs/pair_meam_spline_2.png"> f, and g are represented by cubic splines.
</CENTER>
<P>where theta_jik is the angle between atoms j, i, and k centered on
atom i. The five functions Phi, U, rho, f, and g are represented by
cubic splines.
</P> </P>
<P>The cutoffs and the coefficients for these spline functions are listed <P>The cutoffs and the coefficients for these spline functions are listed
in a parameter file which is specified by the in a parameter file which is specified by the

15
doc/pair_meam_spline.txt
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@ -15,7 +15,8 @@ pair_style meam/spline :pre
[Examples:] [Examples:]
pair_style meam/spline pair_style meam/spline
pair_coeff * * Ti.meam.spline :pre pair_coeff * * Ti.meam.spline Ti
pair_coeff * * Ti.meam.spline Ti Ti Ti :pre
[Description:] [Description:]
@ -23,15 +24,11 @@ The {meam/spline} style computes pairwise interactions for metals
using a variant of modified embedded-atom method (MEAM) potentials using a variant of modified embedded-atom method (MEAM) potentials
"(Lenosky)"_#Lenosky. The total energy E is given by "(Lenosky)"_#Lenosky. The total energy E is given by
:c,image(Eqs/pair_meam_spline_1.png) :c,image(Eqs/pair_meam_spline.jpg)
with the density at atom i where rho_i is the density at atom I, theta_jik is the angle between
atoms J, I, and K centered on atom I. The five functions Phi, U, rho,
:c,image(Eqs/pair_meam_spline_2.png) f, and g are represented by cubic splines.
where theta_jik is the angle between atoms j, i, and k centered on
atom i. The five functions Phi, U, rho, f, and g are represented by
cubic splines.
The cutoffs and the coefficients for these spline functions are listed The cutoffs and the coefficients for these spline functions are listed
in a parameter file which is specified by the in a parameter file which is specified by the