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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4837 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-20 16:52:24 +00:00
parent 0b59a3a2f9
commit 84fc02c136
2 changed files with 39 additions and 26 deletions
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33
doc/pair_comb.html
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@ -49,19 +49,21 @@ interaction, <I>U<sup>I</sup><sub>ij</sub></I>, and van der Waals energy,
<P>The short-range repulsion and attraction are based on the
<A HREF = "#Tersoff">Tersoff</A> potential (see the <A HREF = "pair_tersoff.html">pair_style
tersoff</A> command); thus for a zero-charge pure
element system with no van der Waals interaction, COMB potential
reduces to Tersoff potential.
element system with no van der Waals interaction, the COMB potential
reduces to Tersoff potential, typically truncated at a short cutoff,
e.g. 3 to 4 Angstroms. The long-range Coulombic term uses the Wolf
summation method described in <A HREF = "#Wolf">Wolf</A>, spherically truncated at a
longer cutoff, e.g. 12 Angstroms.
</P>
<P>The COMB potential is a variable charge potential. The equilibrium
charge on each atom is calculated by the electronegativity
equalization (QEq) method. See <A HREF = "#Rick_and_Stuart">Rick_and_Stuart</A> for
furthur details). This is implemented by the <A HREF = "fix_qeq_comb.html">fix
qeq/comb</A> command, which should normally be
specified in the input script when running a model with the COMB
potential. The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command has options
that determine how often charge equilibration is performed, its
convergence criterion, and which atoms are included in the
calculation.
equalization (QEq) method. See <A HREF = "#Rick">Rick</A> for further details.
This is implemented by the <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command,
which should normally be specified in the input script when running a
model with the COMB potential. The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A>
command has options that determine how often charge equilibration is
performed, its convergence criterion, and which atoms are included in
the calculation.
</P>
<P>Only a single pair_coeff command is used with the <I>comb</I> style which
specifies the COMB potential file with parameters for all needed
@ -224,9 +226,14 @@ Phillpot, Phys Rev B, 81, 125328 (2010).
<P><B>(Tersoff)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988).
</P>
<A NAME = "Rick_and_Stuart"></A>
<A NAME = "Rick"></A>
<P><B>(Rick_and_Stuart)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
101, 16141 (1994).
<P><B>(Rick)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 16141
(1994).
</P>
<A NAME = "Wolf"></A>
<P><B>(Wolf)</B> D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
Phys, 110, 8254 (1999).
</P>
</HTML>

32
doc/pair_comb.txt
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@ -46,19 +46,21 @@ interaction, {U<sup>I</sup><sub>ij</sub>}, and van der Waals energy,
The short-range repulsion and attraction are based on the
"Tersoff"_#Tersoff potential (see the "pair_style
tersoff"_pair_tersoff.html command); thus for a zero-charge pure
element system with no van der Waals interaction, COMB potential
reduces to Tersoff potential.
element system with no van der Waals interaction, the COMB potential
reduces to Tersoff potential, typically truncated at a short cutoff,
e.g. 3 to 4 Angstroms. The long-range Coulombic term uses the Wolf
summation method described in "Wolf"_#Wolf, spherically truncated at a
longer cutoff, e.g. 12 Angstroms.
The COMB potential is a variable charge potential. The equilibrium
charge on each atom is calculated by the electronegativity
equalization (QEq) method. See "Rick_and_Stuart"_#Rick_and_Stuart for
furthur details). This is implemented by the "fix
qeq/comb"_fix_qeq_comb.html command, which should normally be
specified in the input script when running a model with the COMB
potential. The "fix qeq/comb"_fix_qeq_comb.html command has options
that determine how often charge equilibration is performed, its
convergence criterion, and which atoms are included in the
calculation.
equalization (QEq) method. See "Rick"_#Rick for further details.
This is implemented by the "fix qeq/comb"_fix_qeq_comb.html command,
which should normally be specified in the input script when running a
model with the COMB potential. The "fix qeq/comb"_fix_qeq_comb.html
command has options that determine how often charge equilibration is
performed, its convergence criterion, and which atoms are included in
the calculation.
Only a single pair_coeff command is used with the {comb} style which
specifies the COMB potential file with parameters for all needed
@ -218,6 +220,10 @@ Phillpot, Phys Rev B, 81, 125328 (2010).
:link(Tersoff)
[(Tersoff)] J. Tersoff, Phys Rev B, 37, 6991 (1988).
:link(Rick_and_Stuart)
[(Rick_and_Stuart)] S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
101, 16141 (1994).
:link(Rick)
[(Rick)] S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 16141
(1994).
:link(Wolf)
[(Wolf)] D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
Phys, 110, 8254 (1999).