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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7684 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-03 16:09:14 +00:00
parent c9446b6183
commit cd78615a7b
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29
doc/pair_meam_spline.html
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@ -53,15 +53,32 @@ information; thus you need to use the <A HREF = "mass.html">mass</A> command to
specify it.
</P>
<P>Only a single pair_coeff command is used with the <I>meam/spline</I> style
which specifies the spline-based MEAM potential file:
which specifies a potential file with parameters for all needed
elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the filename in the pair_coeff command,
where N is the number of LAMMPS atom types:
</P>
<UL><LI>meam/spline potential file
<UL><LI>filename
<LI>N element names = mapping of spline-based MEAM elements to atom types
</UL>
<P>As an example, imagine the Ti.meam.spline file has values for Ti. If
your LAMMPS simulation has 3 atoms types and they are all to be
treated with this potentials, you would use the following pair_coeff
command:
</P>
<PRE>pair_coeff * * Ti.meam.spline Ti Ti Ti
</PRE>
<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element
in the potential file. If a mapping value is specified as NULL, the
mapping is not performed. This can be used when a <I>meam/spline</I>
potential is used as part of the <I>hybrid</I> pair style. The NULL values
are placeholders for atom types that will be used with other
potentials.
</P>
<P>IMPORTANT NOTE: The <I>meam/spline</I> style currently supports only
single-element MEAM potentials. Thus it cannot be used with
<A HREF = "pair_hybrid.html">pair_style hybrid</A> command, and with a NULL syntax
in the pair_coeff command, as used by other many-body potentials, to
determine what subset of atom types to apply the potential to.
single-element MEAM potentials. It may be extended for alloy systems
in the future.
</P>
<HR>

29
doc/pair_meam_spline.txt
View File

@ -50,15 +50,32 @@ information; thus you need to use the "mass"_mass.html command to
specify it.
Only a single pair_coeff command is used with the {meam/spline} style
which specifies the spline-based MEAM potential file:
which specifies a potential file with parameters for all needed
elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the filename in the pair_coeff command,
where N is the number of LAMMPS atom types:
meam/spline potential file :ul
filename
N element names = mapping of spline-based MEAM elements to atom types :ul
As an example, imagine the Ti.meam.spline file has values for Ti. If
your LAMMPS simulation has 3 atoms types and they are all to be
treated with this potentials, you would use the following pair_coeff
command:
pair_coeff * * Ti.meam.spline Ti Ti Ti :pre
The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element
in the potential file. If a mapping value is specified as NULL, the
mapping is not performed. This can be used when a {meam/spline}
potential is used as part of the {hybrid} pair style. The NULL values
are placeholders for atom types that will be used with other
potentials.
IMPORTANT NOTE: The {meam/spline} style currently supports only
single-element MEAM potentials. Thus it cannot be used with
"pair_style hybrid"_pair_hybrid.html command, and with a NULL syntax
in the pair_coeff command, as used by other many-body potentials, to
determine what subset of atom types to apply the potential to.
single-element MEAM potentials. It may be extended for alloy systems
in the future.
:line