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<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>fix qeq/comb command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID qeq/comb Nevery precision keyword value ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>qeq/comb = style name of this fix command
<LI>Nevery = perform charge equilibration every this many steps
<LI>precision = convergence criterion for charge equilibration
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>file</I>
<PRE> <I>file</I> value = filename
filename = name of file to write QEQ equilibration info to
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 1 surface qeq/comb 10 0.0001
</PRE>
<P><B>Description:</B>
</P>
<P>This fix is designed for use with the pair_style comb command which
implements the COMB COMB (Charge-Optimized Many-Body) potential as
described in <A HREF = "#COMB_1">(COMB_1)</A> and <A HREF = "#COMB_2">(COMB_2)</A>. It performs
the charge equilibration portion of the calculation using the
so-called QEq method, whereby the charge on each atom is adjusted to
minimize the energy of the system.
</P>
<P>Only charges on the atoms in the specified group are equilibrated.
The fix relies on the pair style (COMB in this case) to calculate the
per-atom electronegativity (effective force on the charges). An
electronegativity equalization calculation (or QEq) is performed in an
interative fashion, which in parallel requires communication at each
iteration for processors to exchange charge information about nearby
atoms with each other. See <A HREF = "#Rappe_and_Goddard">Rappe_and_Goddard</A> and
<A HREF = "#Rick_and_Stuart">Rick_and_Stuart</A> for details.
</P>
<P>During a run, charge equilibration is peformed every <I>Nevery</I> time
steps. Charge equilibration is also always enforced on the first step
of each run. The <I>precision</I> argument controls the tolerance for the
difference in electronegativity for all atoms during charge
equilibration. <I>Precision</I> is a trade-off between the cost of
performing charge equilibration (more iterations) and accuracy.
</P>
<P>If the <I>file</I> keyword is used, then information about each
equilibration calculation is written to the specifed file.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
are relevant to this fix.
</P>
<P>This fix produces a per-atom vector which can be accessed by various
<A HREF = "Section_howto.html#4_15">output commands</A>. The vector stores the
gradient of the charge on each atom. The per-atom values be accessed
on any timestep.
</P>
<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
the <A HREF = "run.html">run</A> command. This fix is not invoked during <A HREF = "minimize.html">energy
minimization</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>This fix command currently only supports <A HREF = "pair_comb.html">pair style <I>comb</I></A>.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_comb.html">pair_style comb</A>
</P>
<P><B>Default:</B>
</P>
<P>No file output is performed.
</P>
<HR>
<A NAME = "COMB_1"></A>
<P><B>(COMB_1)</B> J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
</P>
<A NAME = "COMB_2"></A>
<P><B>(COMB_2)</B> T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
Phillpot, Phys Rev B, 81, 125328 (2010).
</P>
<A NAME = "Rappe_and_Goddard"></A>
<P><B>(Rappe_and_Goddard)</B> A. K. Rappe, W. A. Goddard, J Phys Chem 95, 3358
(1991).
</P>
<A NAME = "Rick_and_Stuart"></A>
<P><B>(Rick_and_Stuart)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
101, 16141 (1994).
</P>
</HTML>

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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
fix qeq/comb command :h3
[Syntax:]
fix ID group-ID qeq/comb Nevery precision keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
qeq/comb = style name of this fix command :l
Nevery = perform charge equilibration every this many steps :l
precision = convergence criterion for charge equilibration :l
zero or more keyword/value pairs may be appended :l
keyword = {file} :l
{file} value = filename
filename = name of file to write QEQ equilibration info to :pre
:ule
[Examples:]
fix 1 surface qeq/comb 10 0.0001 :pre
[Description:]
This fix is designed for use with the pair_style comb command which
implements the COMB COMB (Charge-Optimized Many-Body) potential as
described in "(COMB_1)"_#COMB_1 and "(COMB_2)"_#COMB_2. It performs
the charge equilibration portion of the calculation using the
so-called QEq method, whereby the charge on each atom is adjusted to
minimize the energy of the system.
Only charges on the atoms in the specified group are equilibrated.
The fix relies on the pair style (COMB in this case) to calculate the
per-atom electronegativity (effective force on the charges). An
electronegativity equalization calculation (or QEq) is performed in an
interative fashion, which in parallel requires communication at each
iteration for processors to exchange charge information about nearby
atoms with each other. See "Rappe_and_Goddard"_#Rappe_and_Goddard and
"Rick_and_Stuart"_#Rick_and_Stuart for details.
During a run, charge equilibration is peformed every {Nevery} time
steps. Charge equilibration is also always enforced on the first step
of each run. The {precision} argument controls the tolerance for the
difference in electronegativity for all atoms during charge
equilibration. {Precision} is a trade-off between the cost of
performing charge equilibration (more iterations) and accuracy.
If the {file} keyword is used, then information about each
equilibration calculation is written to the specifed file.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
files"_restart.html. None of the "fix_modify"_fix_modify.html options
are relevant to this fix.
This fix produces a per-atom vector which can be accessed by various
"output commands"_Section_howto.html#4_15. The vector stores the
gradient of the charge on each atom. The per-atom values be accessed
on any timestep.
No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command. This fix is not invoked during "energy
minimization"_minimize.html.
[Restrictions:]
This fix command currently only supports "pair style {comb}"_pair_comb.html.
[Related commands:]
"pair_style comb"_pair_comb.html
[Default:]
No file output is performed.
:line
:link(COMB_1)
[(COMB_1)] J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
:link(COMB_2)
[(COMB_2)] T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
Phillpot, Phys Rev B, 81, 125328 (2010).
:link(Rappe_and_Goddard)
[(Rappe_and_Goddard)] A. K. Rappe, W. A. Goddard, J Phys Chem 95, 3358
(1991).
:link(Rick_and_Stuart)
[(Rick_and_Stuart)] S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
101, 16141 (1994).

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<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>pair_style comb command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style comb
</PRE>
<P><B>Examples:</B>
</P>
<PRE>pair_style comb
pair_coeff * * ../potentials/ffield.comb Si
pair_coeff * * ../potentials/ffield.comb Hf Si O
</PRE>
<P><B>Description:</B>
</P>
<P>Style <I>comb</I> computes a variable charge COMB (Charge-Optimized
Many-Body) potential as described in <A HREF = "#COMB_1">(COMB_1)</A> and
<A HREF = "#COMB_2">(COMB_2)</A>. The energy E of a system of atoms
is given by
</P>
<CENTER><IMG SRC = "Eqs/pair_comb_1.jpg">
</CENTER>
<P>where <I>E<sub>T</sub></I> is the total potential energy of the system,
<I>E<sup>S</sup><sub>i</sub></I> is the self-energy term of atom <I>i</I>,
<I>V<sub>ij</sub></I> is the interatomic potential between the <I>i</I>th and
<I>j</I>th atoms, <I>r<sub>ij</sub></I> is the distance of the atoms <I>i</I> and
<I>j</I>, and <I>q<sub>i</sub></I> and <I>q<sub>j</sub></I> are charges of the atoms,
and <I>E<sup>BB</sup><sub>i</sub></I> is the bond-bending term of atom <I>i</I>.
</P>
<P>The interatomic potential energy <I>V<sub>ij</sub></I> consists of four
components: two-body short-range repulsion,
<I>U<sup>R</sup><sub>ij</sub></I>, many-body short-range attraction,
<I>U<sup>A</sup><sub>ij</sub></I>, long-range Coulombic electrostatic
interaction, <I>U<sup>I</sup><sub>ij</sub></I>, and van der Waals energy,
<I>U<sup>V</sup><sub>ij</sub></I>, which are defined as:
</P>
<CENTER><IMG SRC = "Eqs/pair_comb_2.jpg">
</CENTER>
<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.
</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.
</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
elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the potential file in the pair_coeff
command, where N is the number of LAMMPS atom types. The provided
potential file <I>ffield.comb</I> contains all currently-available COMB
parameterizations: for Si, Cu, Hf, Ti, O, their oxides and Zr, Zn and
U metals.
</P>
<P>For example, if your LAMMPS simulation of a Si/SiO<sub>2</sub>/
HfO<sub>2</sub> interface has 4 atom types, and you want the 1st and
last to be Si, the 2nd to be Hf, and the 3rd to be O, and you would
use the following pair_coeff command:
</P>
<PRE>pair_coeff * * ../potentials/ffield.comb Si Hf O Si
</PRE>
<P>The first two arguments must be * * so as to span all LAMMPS atom
types. The first and last Si arguments map LAMMPS atom types 1 and 4
to the Si element in the <I>ffield.comb</I> file. The second Hf argument
maps LAMMPS atom type 2 to the Hf element, and the third O argument
maps LAMMPS atom type 3 to the O 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>tersoff</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>The <I>ffield.comb</I> potential file is in the <I>potentials</I> directory of
the LAMMPS distribution. Lines that are not blank or comments
(starting with #) define parameters for a triplet of elements. The 49
parameters in a single entry correspond to coefficients in the formula
above:
</P>
<UL><LI>element 1 (the center atom in a 3-body interaction)
<LI>element 2 (the atom bonded to the center atom)
<LI>element 3 (the atom influencing the 1-2 bond in a bond-order sense)
<LI>m
<LI>c
<LI>d
<LI>h (cos_theta0 (can be a value -1 or 1))
<LI>n
<LI>beta
<LI>lambda21, lambda2 of element 1 (1/distance units)
<LI>lambda22, lambda2 of element 2 (1/distance units)
<LI>B of element 1 (energy units)
<LI>B of element 2 (energy units)
<LI>R (cutoff, distance units, 0.5*(r_outer + r_inner))
<LI>D (cutoff, distance units, R - r_inner)
<LI>lambda11, lambda1 of element 1 (1/distance units)
<LI>lambda12, lambda1 of element 2 (1/distance units)
<LI>A of element 1 (energy units)
<LI>A of element 2 (energy units)
<LI>K_LP_1 (energy units, 1st order Legendre polynomial coefficient)
<LI>K_LP_3 (energy units, 3rd order Legendre polynomial coefficient)
<LI>K_LP_6 (energy units, 6th order Legendre polynomial coefficient)
<LI>A123 (cos_theta, theta = equilibrium MOM or OMO bond angles)
<LI>Aconf (cos_theta, theta = equilibrium MOM or OMO bond-bending coefficient)
<LI>addrep (energy units, additional repulsion)
<LI>R_omiga_a (unit-less scaler for A)
<LI>R_omiga_b (unit-less scaler for B)
<LI>R_omiga_c (unit-less scaler for 0.5*(lambda21+lambda22))
<LI>R_omiga_d (unit-less scaler for 0.5*(lambda11+lambda12))
<LI>QL1 (charge units, lower charge limit for element 1)
<LI>QU1 (charge units, upper charge limit for element 1)
<LI>DL1 (distance units, ion radius of element 1 with charge QL1)
<LI>DU1 (distance units, ion radius of element 1 with charge QU1)
<LI>QL2 (charge units, lower charge limit for element 2)
<LI>QU2 (charge units, upper charge limit for element 2)
<LI>DL2 (distance units, ion radius of element 2 with charge QL2)
<LI>DU2 (distance units, ion radius of element 2 with charge QU2)
<LI>chi (energy units, self energy 1st power term)
<LI>dJ (energy units, self energy 2nd power term)
<LI>dK (energy units, self energy 3rd power term)
<LI>dL (energy units, self energy 4th power term)
<LI>dM (energy units, self energy 6th power term)
<LI>esm (distance units, orbital exponent)
<LI>cmn1 (self energy penalty, rho 1 of element 1)
<LI>cml1 (self energy penalty, rho 1 of element 2)
<LI>cmn2 (self energy penalty, rho 2 of element 1)
<LI>cmn2 (self energy penalty, rho 2 of element 2)
<LI>coulcut (long range Coulombic cutoff, distance units)
<LI>hfocor (coordination term)
</UL>
<P>The parameterization of COMB potentials start with a pure element
(e.g. Si, Cu) then extend to its oxide and polymorphs
(e.g. SiO<sub>2</sub>, Cu<sub>2</sub>O). For interactions not
involving oxygen (e.g. Si-Cu or Hf-Zr), the COMB potential uses a
mixing rule to generate these parameters. For furthur details on the
parameterization and parameters, see the <A HREF = "pair_tersoff.html">Tersoff</A>
doc page and the COMB publications <A HREF = "#COMB_1">(COMB_1)</A> and
<A HREF = "#COMB_2">(COMB_2)</A>. For more details on 3-body interaction types
(e.g. SiSiO vs SiOSi), the mixing rule, and how to generate the
potential file, please see the <A HREF = "pair_tersoff.html">Tersoff</A> doc page.
</P>
<P>In the potentials directory, the file <I>ffield.comb</I> provides the
LAMMPS parameters for COMB's Si, Cu, Ti, Hf and their oxides, as well
as pure U, Zn and Zr metals. This file can be used for pure elements
(e.g. Si, Zr), binary oxides, binary alloys (e.g. SiCu, TiZr), and
complex systems. Note that alloys and complex systems require all
3-body entries be pre-defined in the potential file.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
<P>For atom type pairs I,J and I != J, where types I and J correspond to
two different element types, mixing is performed by LAMMPS as
described above from values in the potential file.
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
shift, table, and tail options.
</P>
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
files</A>, since it is stored in potential files. Thus, you
need to re-specify the pair_style, pair_coeff and fix_qeq commands in
an input script that reads a restart file.
</P>
<P>This pair style can only be used via the <I>pair</I> keyword of the
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>This pair style is part of the "manybody" package. It is only enabled
if LAMMPS was built with that package (which it is by default). See
the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for more info.
</P>
<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
for pair interactions.
</P>
<P>The COMB potentials in the <I>ffield.comb</I> file provided with LAMMPS
(see the potentials directory) are parameterized for metal
<A HREF = "units.html">units</A>. You can use the COMB potential with any LAMMPS
units, but you would need to create your own COMB potential file with
coefficients listed in the appropriate units if your simulation
doesn't use "metal" units.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_coeff.html">pair_coeff</A>,
<A HREF = "fix_qeq.html">fix_qeq</A>
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "COMB_1"></A>
<P><B>(COMB_1)</B> J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
</P>
<A NAME = "COMB_2"></A>
<P><B>(COMB_2)</B> T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
Phillpot, Phys Rev B, 81, 125328 (2010).
</P>
<A NAME = "Tersoff"></A>
<P><B>(Tersoff)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988).
</P>
<A NAME = "Rick_and_Stuart"></A>
<P><B>(Rick_and_Stuart)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
101, 16141 (1994).
</P>
</HTML>

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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style comb command :h3
[Syntax:]
pair_style comb :pre
[Examples:]
pair_style comb
pair_coeff * * ../potentials/ffield.comb Si
pair_coeff * * ../potentials/ffield.comb Hf Si O :pre
[Description:]
Style {comb} computes a variable charge COMB (Charge-Optimized
Many-Body) potential as described in "(COMB_1)"_#COMB_1 and
"(COMB_2)"_#COMB_2. The energy E of a system of atoms
is given by
:c,image(Eqs/pair_comb_1.jpg)
where {E<sub>T</sub>} is the total potential energy of the system,
{E<sup>S</sup><sub>i</sub>} is the self-energy term of atom {i},
{V<sub>ij</sub>} is the interatomic potential between the {i}th and
{j}th atoms, {r<sub>ij</sub>} is the distance of the atoms {i} and
{j}, and {q<sub>i</sub>} and {q<sub>j</sub>} are charges of the atoms,
and {E<sup>BB</sup><sub>i</sub>} is the bond-bending term of atom {i}.
The interatomic potential energy {V<sub>ij</sub>} consists of four
components: two-body short-range repulsion,
{U<sup>R</sup><sub>ij</sub>}, many-body short-range attraction,
{U<sup>A</sup><sub>ij</sub>}, long-range Coulombic electrostatic
interaction, {U<sup>I</sup><sub>ij</sub>}, and van der Waals energy,
{U<sup>V</sup><sub>ij</sub>}, which are defined as:
:c,image(Eqs/pair_comb_2.jpg)
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.
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.
Only a single pair_coeff command is used with the {comb} style which
specifies the COMB potential file with parameters for all needed
elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the potential file in the pair_coeff
command, where N is the number of LAMMPS atom types. The provided
potential file {ffield.comb} contains all currently-available COMB
parameterizations: for Si, Cu, Hf, Ti, O, their oxides and Zr, Zn and
U metals.
For example, if your LAMMPS simulation of a Si/SiO<sub>2</sub>/
HfO<sub>2</sub> interface has 4 atom types, and you want the 1st and
last to be Si, the 2nd to be Hf, and the 3rd to be O, and you would
use the following pair_coeff command:
pair_coeff * * ../potentials/ffield.comb Si Hf O Si :pre
The first two arguments must be * * so as to span all LAMMPS atom
types. The first and last Si arguments map LAMMPS atom types 1 and 4
to the Si element in the {ffield.comb} file. The second Hf argument
maps LAMMPS atom type 2 to the Hf element, and the third O argument
maps LAMMPS atom type 3 to the O element in the potential file. If a
mapping value is specified as NULL, the mapping is not performed.
This can be used when a {tersoff} 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.
The {ffield.comb} potential file is in the {potentials} directory of
the LAMMPS distribution. Lines that are not blank or comments
(starting with #) define parameters for a triplet of elements. The 49
parameters in a single entry correspond to coefficients in the formula
above:
element 1 (the center atom in a 3-body interaction)
element 2 (the atom bonded to the center atom)
element 3 (the atom influencing the 1-2 bond in a bond-order sense)
m
c
d
h (cos_theta0 (can be a value -1 or 1))
n
beta
lambda21, lambda2 of element 1 (1/distance units)
lambda22, lambda2 of element 2 (1/distance units)
B of element 1 (energy units)
B of element 2 (energy units)
R (cutoff, distance units, 0.5*(r_outer + r_inner))
D (cutoff, distance units, R - r_inner)
lambda11, lambda1 of element 1 (1/distance units)
lambda12, lambda1 of element 2 (1/distance units)
A of element 1 (energy units)
A of element 2 (energy units)
K_LP_1 (energy units, 1st order Legendre polynomial coefficient)
K_LP_3 (energy units, 3rd order Legendre polynomial coefficient)
K_LP_6 (energy units, 6th order Legendre polynomial coefficient)
A123 (cos_theta, theta = equilibrium MOM or OMO bond angles)
Aconf (cos_theta, theta = equilibrium MOM or OMO bond-bending coefficient)
addrep (energy units, additional repulsion)
R_omiga_a (unit-less scaler for A)
R_omiga_b (unit-less scaler for B)
R_omiga_c (unit-less scaler for 0.5*(lambda21+lambda22))
R_omiga_d (unit-less scaler for 0.5*(lambda11+lambda12))
QL1 (charge units, lower charge limit for element 1)
QU1 (charge units, upper charge limit for element 1)
DL1 (distance units, ion radius of element 1 with charge QL1)
DU1 (distance units, ion radius of element 1 with charge QU1)
QL2 (charge units, lower charge limit for element 2)
QU2 (charge units, upper charge limit for element 2)
DL2 (distance units, ion radius of element 2 with charge QL2)
DU2 (distance units, ion radius of element 2 with charge QU2)
chi (energy units, self energy 1st power term)
dJ (energy units, self energy 2nd power term)
dK (energy units, self energy 3rd power term)
dL (energy units, self energy 4th power term)
dM (energy units, self energy 6th power term)
esm (distance units, orbital exponent)
cmn1 (self energy penalty, rho 1 of element 1)
cml1 (self energy penalty, rho 1 of element 2)
cmn2 (self energy penalty, rho 2 of element 1)
cmn2 (self energy penalty, rho 2 of element 2)
coulcut (long range Coulombic cutoff, distance units)
hfocor (coordination term) :ul
The parameterization of COMB potentials start with a pure element
(e.g. Si, Cu) then extend to its oxide and polymorphs
(e.g. SiO<sub>2</sub>, Cu<sub>2</sub>O). For interactions not
involving oxygen (e.g. Si-Cu or Hf-Zr), the COMB potential uses a
mixing rule to generate these parameters. For furthur details on the
parameterization and parameters, see the "Tersoff"_pair_tersoff.html
doc page and the COMB publications "(COMB_1)"_#COMB_1 and
"(COMB_2)"_#COMB_2. For more details on 3-body interaction types
(e.g. SiSiO vs SiOSi), the mixing rule, and how to generate the
potential file, please see the "Tersoff"_pair_tersoff.html doc page.
In the potentials directory, the file {ffield.comb} provides the
LAMMPS parameters for COMB's Si, Cu, Ti, Hf and their oxides, as well
as pure U, Zn and Zr metals. This file can be used for pure elements
(e.g. Si, Zr), binary oxides, binary alloys (e.g. SiCu, TiZr), and
complex systems. Note that alloys and complex systems require all
3-body entries be pre-defined in the potential file.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, where types I and J correspond to
two different element types, mixing is performed by LAMMPS as
described above from values in the potential file.
This pair style does not support the "pair_modify"_pair_modify.html
shift, table, and tail options.
This pair style does not write its information to "binary restart
files"_restart.html, since it is stored in potential files. Thus, you
need to re-specify the pair_style, pair_coeff and fix_qeq commands in
an input script that reads a restart file.
This pair style can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. It does not support the
{inner}, {middle}, {outer} keywords.
:line
[Restrictions:]
This pair style is part of the "manybody" package. It is only enabled
if LAMMPS was built with that package (which it is by default). See
the "Making LAMMPS"_Section_start.html#2_3 section for more info.
This pair style requires the "newton"_newton.html setting to be "on"
for pair interactions.
The COMB potentials in the {ffield.comb} file provided with LAMMPS
(see the potentials directory) are parameterized for metal
"units"_units.html. You can use the COMB potential with any LAMMPS
units, but you would need to create your own COMB potential file with
coefficients listed in the appropriate units if your simulation
doesn't use "metal" units.
[Related commands:]
"pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html,
"fix_qeq"_fix_qeq.html
[Default:] none
:line
:link(COMB_1)
[(COMB_1)] J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
:link(COMB_2)
[(COMB_2)] T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
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).