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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@124 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2006-11-03 20:18:04 +00:00
parent ff22852bf7
commit a9158f97d0
2 changed files with 28 additions and 30 deletions
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29
doc/pair_style_eam.html
View File

@ -54,7 +54,8 @@ the <A HREF = "pair_coeff.html">pair_coeff</A> command. These are ASCII text fi
in a DYNAMO-style format which is described in the documentation for
the <A HREF = "pair_coeff.html">pair_coeff</A> command. DYNAMO is a serial MD code
Several DYNAMO potential files for different metals are included in
the "potentials" directory of the LAMMPS distribution.
the "potentials" directory of the LAMMPS distribution. All of these
are paremeterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
</P>
<P>IMPORTANT NOTE: The <I>eam</I> style reads single-element EAM potentials in
the DYNAMO <I>funcfl</I> format. Either single element or alloy systems
@ -94,9 +95,9 @@ alloy potentials for type pairs with I != J is done automatically the
same way that the serial DYANMO code originally did it; you do not
need to specify coefficients for these type pairs.
</P>
<P>There are several <I>funcl</I> files in the <I>potentials</I> directory of the
LAMMPS distribution, with the suffix ".eam". A DYNAMO single-element
<I>funcfl</I> file is formatted as follows:
<P><I>Funcfl</I> files in the <I>potentials</I> directory of the LAMMPS
distribution have an ".eam" suffix. A DYNAMO single-element <I>funcfl</I>
file is formatted as follows:
</P>
<UL><LI>line 1: comment (ignored)
<LI>line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)
@ -181,7 +182,7 @@ This can be used when an <I>eam/alloy</I> potential is used as part of the
that will be used with other potentials.
</P>
<P><I>Setfl</I> files in the <I>potentials</I> directory of the LAMMPS distribution
have a ".eam.alloy" suffix. A DYNAMO multi-element <I>setfl</I> file is
have an ".eam.alloy" suffix. A DYNAMO multi-element <I>setfl</I> file is
formatted as follows:
</P>
<UL><LI>lines 1,2,3 = comments (ignored)
@ -237,16 +238,14 @@ element at that atomic site.
</P>
<P>The associated <A HREF = "pair_coeff.html">pair_coeff</A> command for style <I>eam/fs</I>
reads a DYNAMO <I>setfl</I> file that has been extended to include
additional rho_alpha_beta arrays of tabulated values. The details are
given in the <A HREF = "pair_coeff.html">pair_coeff</A> documentation.
</P>
<P>A discussion of how FS EAM differs from conventional EAM alloy
potentials is given in <A HREF = "#Ackland1">(Ackland1)</A>. An example of such a
potential is the same author's Fe-P FS potential
<A HREF = "#Ackland2">(Ackland2)</A>. Note that while FS potentials always specify
the embedding energy with a square root dependence on the total
density, the implementation in LAMMPS does not require that; the user
can tabulate any functional form desired in the FS potential files.
additional rho_alpha_beta arrays of tabulated values. A discussion of
how FS EAM differs from conventional EAM alloy potentials is given in
<A HREF = "#Ackland1">(Ackland1)</A>. An example of such a potential is the same
author's Fe-P FS potential <A HREF = "#Ackland2">(Ackland2)</A>. Note that while FS
potentials always specify the embedding energy with a square root
dependence on the total density, the implementation in LAMMPS does not
require that; the user can tabulate any functional form desired in the
FS potential files.
</P>
<P>For style <I>eam/fs</I>, the form of the pair_coeff command is exactly the
same as for style <I>eam/alloy</I>, e.g.

29
doc/pair_style_eam.txt
View File

@ -49,7 +49,8 @@ the "pair_coeff"_pair_coeff.html command. These are ASCII text files
in a DYNAMO-style format which is described in the documentation for
the "pair_coeff"_pair_coeff.html command. DYNAMO is a serial MD code
Several DYNAMO potential files for different metals are included in
the "potentials" directory of the LAMMPS distribution.
the "potentials" directory of the LAMMPS distribution. All of these
are paremeterized in terms of LAMMPS "metal units"_units.html.
IMPORTANT NOTE: The {eam} style reads single-element EAM potentials in
the DYNAMO {funcfl} format. Either single element or alloy systems
@ -89,9 +90,9 @@ alloy potentials for type pairs with I != J is done automatically the
same way that the serial DYANMO code originally did it; you do not
need to specify coefficients for these type pairs.
There are several {funcl} files in the {potentials} directory of the
LAMMPS distribution, with the suffix ".eam". A DYNAMO single-element
{funcfl} file is formatted as follows:
{Funcfl} files in the {potentials} directory of the LAMMPS
distribution have an ".eam" suffix. A DYNAMO single-element {funcfl}
file is formatted as follows:
line 1: comment (ignored)
line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)
@ -176,7 +177,7 @@ This can be used when an {eam/alloy} potential is used as part of the
that will be used with other potentials.
{Setfl} files in the {potentials} directory of the LAMMPS distribution
have a ".eam.alloy" suffix. A DYNAMO multi-element {setfl} file is
have an ".eam.alloy" suffix. A DYNAMO multi-element {setfl} file is
formatted as follows:
lines 1,2,3 = comments (ignored)
@ -232,16 +233,14 @@ element at that atomic site.
The associated "pair_coeff"_pair_coeff.html command for style {eam/fs}
reads a DYNAMO {setfl} file that has been extended to include
additional rho_alpha_beta arrays of tabulated values. The details are
given in the "pair_coeff"_pair_coeff.html documentation.
A discussion of how FS EAM differs from conventional EAM alloy
potentials is given in "(Ackland1)"_#Ackland1. An example of such a
potential is the same author's Fe-P FS potential
"(Ackland2)"_#Ackland2. Note that while FS potentials always specify
the embedding energy with a square root dependence on the total
density, the implementation in LAMMPS does not require that; the user
can tabulate any functional form desired in the FS potential files.
additional rho_alpha_beta arrays of tabulated values. A discussion of
how FS EAM differs from conventional EAM alloy potentials is given in
"(Ackland1)"_#Ackland1. An example of such a potential is the same
author's Fe-P FS potential "(Ackland2)"_#Ackland2. Note that while FS
potentials always specify the embedding energy with a square root
dependence on the total density, the implementation in LAMMPS does not
require that; the user can tabulate any functional form desired in the
FS potential files.
For style {eam/fs}, the form of the pair_coeff command is exactly the
same as for style {eam/alloy}, e.g.