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	<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>
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	<H3>pair_style bop command
	</H3>
	<P><B>Syntax:</B>
	</P>
	<PRE>pair_style bop keyword ...
	</PRE>
	<LI>zero or more keywords may be appended

	<LI>keyword = <I>save</I>

	<PRE> save = pre-compute and save some values
	</PRE>

	</UL>
	<P><B>Examples:</B>
	</P>
	<PRE>pair_style bop
	pair_coeff * * ../potentials/CdTe_bop Cd Te
	pair_style bop save
	pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
	comm_modify cutoff 14.70
	</PRE>
	<P><B>Description:</B>
	</P>
	<P>The <I>bop</I> pair style computes Bond-Order Potentials (BOP) based on
	quantum mechanical theory incorporating both sigma and pi bondings.
	By analytically deriving the BOP from quantum mechanical theory its
	transferability to different phases can approach that of quantum
	mechanical methods. This potential is similar to the original BOP
	developed by Pettifor (<A HREF = "#Pettifor_1">Pettifor_1</A>,
	<A HREF = "#Pettifor_2">Pettifor_2</A>, <A HREF = "#Pettifor_3">Pettifor_3</A>) and later updated
	by Murdick, Zhou, and Ward (<A HREF = "#Murdick">Murdick</A>, <A HREF = "#Ward">Ward</A>).
	Currently, BOP potential files for these systems are provided with
	LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs. A sysstem with
	only a subset of these elements, including a single element (e.g. C or
	Cu or Al or Ga or Zn or CdZn), can also be modeled by using the
	appropriate alloy file and assigning all atom types to the
	singleelement or subset of elements via the pair_coeff command, as
	discussed below.
	</P>
	<P>The BOP potential consists of three terms:
	</P>
	<CENTER><IMG SRC = "Eqs/pair_bop.jpg">
	</CENTER>
	<P>where phi_ij(r_ij) is a short-range two-body function representing the
	repulsion between a pair of ion cores, beta_(sigma,ij)(r_ij) and
	beta_(sigma,ij)(r_ij) are respectively sigma and pi bond ingtegrals,
	THETA_(sigma,ij) and THETA_(pi,ij) are sigma and pi bond-orders, and
	U_prom is the promotion energy for sp-valent systems.
	</P>
	<P>The detailed formulas for this potential are given in Ward
	(<A HREF = "#Ward">Ward</A>); here we provide only a brief description.
	</P>
	<P>The repulsive energy phi_ij(r_ij) and the bond integrals
	beta_(sigma,ij)(r_ij) and beta_(phi,ij)(r_ij) are functions of the
	interatomic distance r_ij between atom i and j. Each of these
	potentials has a smooth cutoff at a radius of r_(cut,ij). These
	smooth cutoffs ensure stable behavior at situations with high sampling
	near the cutoff such as melts and surfaces.
	</P>
	<P>The bond-orders can be viewed as environment-dependent local variables
	that are ij bond specific. The maximum value of the sigma bond-order
	(THETA_sigma) is 1, while that of the pi bond-order (THETA_pi) is 2,
	attributing to a maximum value of the total bond-order
	(THETA_sigma+THETA_pi) of 3. The sigma and pi bond-orders reflect the
	ubiquitous single-, double-, and triple- bond behavior of
	chemistry. Their analytical expressions can be derived from tight-
	binding theory by recursively expanding an inter-site Green's function
	as a continued fraction. To accurately represent the bonding with a
	computationally efficient potential formulation suitable for MD
	simulations, the derived BOP only takes (and retains) the first two
	levels of the recursive representations for both the sigma and the pi
	bond-orders. Bond-order terms can be understood in terms of molecular
	orbital hopping paths based upon the Cyrot-Lackmann theorem
	(<A HREF = "#Pettifor_1">Pettifor_1</A>). The sigma bond-order with a half-full
	valence shell is used to interpolate the bond-order expressiont that
	incorporated explicite valance band filling. This pi bond-order
	expression also contains also contains a three-member ring term that
	allows implementation of an asymmetric density of states, which helps
	to either stabilize or destabilize close-packed structures. The pi
	bond-order includes hopping paths of length 4. This enables the
	incorporation of dihedral angles effects.
	</P>
	<P>IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for BOP
	potentials are not set in the pair_style or pair_coeff command; they
	are specified in the BOP potential files themselves. Likewise, the
	BOP potential files list atomic masses; thus you do not need to use
	the <A HREF = "mass.html">mass</A> command to specify them. Note that for BOP
	potentials with hydrogen, you will likely want to set the mass of H
	atoms to be 10x or 20x larger to avoid having to use a tiny timestep.
	You can do this by using the <A HREF = "mass.html">mass</A> command after using the
	<A HREF = "doc/pair_coeff.html">pair_coeff</A> command to read the BOP potential
	file.
	</P>
	<P>One option can be specified as a keyword with the pair_style command.
	</P>
	<P>The <I>save</I> keyword gives you the option to calculate in advance and
	store a set of distances, angles, and derivatives of angles. The
	default is to not do this, but to calculate them on-the-fly each time
	they are needed. The former may be faster, but takes more memory.
	The latter requires less memory, but may be slower. It is best to
	test this option to optimize the speed of BOP for your particular
	system configuration.
	</P>
	<HR>

	<P>Only a single pair_coeff command is used with the <I>bop</I> style which
	specifies a BOP 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>filename
	<LI>N element names = mapping of BOP elements to atom types
	</UL>
	<P>As an example, imagine the CdTe.bop file has BOP values for Cd
	and Te. If your LAMMPS simulation has 4 atoms types and you want the
	1st 3 to be Cd, and the 4th to be Te, you would use the following
	pair_coeff command:
	</P>
	<PRE>pair_coeff * * CdTe Cd Cd Cd Te
	</PRE>
	<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
	The first three Cd arguments map LAMMPS atom types 1,2,3 to the Cd
	element in the BOP file. The final Te argument maps LAMMPS atom type
	4 to the Te element in the BOP file.
	</P>
	<P>BOP files in the <I>potentials</I> directory of the LAMMPS distribution
	have a ".bop" suffix. The potentials are in tabulated form containing
	pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
	and beta_pi,ij)(r_ij).
	</P>
	<P>The parameters/coefficients format for the different kinds of BOP
	files are given below with variables matching the formulation of Ward
	(<A HREF = "#Ward">Ward</A>) and Zhou (<A HREF = "#Zhou">Zhou</A>). Each header line containing a
	":" is preceded by a blank line.
	</P>
	<HR>

	<P><B>No angular table file format</B>:
	</P>
	<P>The parameters/coefficients format for the BOP potentials input file
	containing pre-tabulated functions of g is given below with variables
	matching the formulation of Ward (<A HREF = "#Ward">Ward</A>). This format also
	assumes the angular functions have the formulation of (<A HREF = "#Ward">Ward</A>).
	</P>
	<UL><LI>Line 1: # elements N
	</UL>
	<P>The first line is followed by N lines containing the atomic
	number, mass, and element symbol of each element.
	</P>
	<P>Following the definition of the elements several global variables for
	the tabulated functions are given.
	</P>
	<UL><LI>Line 1: nr, nBOt (nr is the number of divisions the radius is broken
	into for function tables and MUST be a factor of 5; nBOt is the number
	of divisions for the tabulated values of THETA_(S,ij)

	<LI>Line 2: delta_1-delta_7 (if all are not used in the particular

	<LI>formulation, set unused values to 0.0)
	</UL>
	<P>Following this N lines for e_1-e_N containing p_pi.
	</P>
	<UL><LI>Line 3: p_pi (for e_1)
	<LI>Line 4: p_pi (for e_2 and continues to e_N)
	</UL>
	<P>The next section contains several pair constants for the number of
	interaction types e_i-e_j, with i=1->N, j=i->N
	</P>
	<UL><LI>Line 1: r_cut (for e_1-e_1 interactions)

	<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi

	<LI>Line 3: delta_sigma, delta_pi

	<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
	the previous section but is interaction type dependent)
	</UL>
	<P>The next section contains a line for each three body interaction type
	e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
	</P>
	<UL><LI>Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for
	g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. <A HREF = "#Ward">Ward</A>
	contains the full expressions for the constants as functions of
	b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk))

	<LI>Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2)
	</UL>
	<P>The next section contains a block for each interaction type for the
	phi_ij(r_ij). Each block has nr entries with 5 entries per line.
	</P>
	<UL><LI>Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1
	interaction type)

	<LI>Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues
	until nr)

	<LI>...

	<LI>Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the
	e_1-e_1 interaction type)
	</UL>
	<P>The next section contains a block for each interaction type for the
	beta_(sigma,ij)(r_ij). Each block has nr entries with 5 entries per
	line.
	</P>
	<UL><LI>Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4),
	beta_sigma(r5) (for the e_1-e_1 interaction type)

	<LI>Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9),
	beta_sigma(r10) (this continues until nr)

	<LI>...

	<LI>Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3),
	beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type)
	</UL>
	<P>The next section contains a block for each interaction type for
	beta_(pi,ij)(r_ij). Each block has nr entries with 5 entries per line.
	</P>
	<UL><LI>Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5)
	(for the e_1-e_1 interaction type)

	<LI>Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9),
	beta_pi(r10) (this continues until nr)

	<LI>...

	<LI>Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4),
	beta_pi(r5) (for the e_1-e_2 interaction type)
	</UL>
	<P>The next section contains a block for each interaction type for the
	THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)). Each block has
	nBOt entries with 5 entries per line.
	</P>
	<UL><LI>Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
	THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)

	<LI>Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8),
	THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt)

	<LI>...

	<LI>Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
	THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)
	</UL>
	<P>The next section contains a block of N lines for e_1-e_N
	</P>
	<UL><LI>Line 1: delta^mu (for e_1)
	<LI>Line 2: delta^mu (for e_2 and repeats to e_N)
	</UL>
	<P>The last section contains more constants for e_i-e_j interactions with
	i=0->N, j=i->N
	</P>
	<UL><LI>Line 1: (A_ij)^(mu*nu) (for e1-e1)
	<LI>Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above)
	</UL>
	<HR>

	<P><B>Angular spline table file format</B>:
	</P>
	<P>The parameters/coefficients format for the BOP potentials input file
	containing pre-tabulated functions of g is given below with variables
	matching the formulation of Ward (<A HREF = "#Ward">Ward</A>). This format also
	assumes the angular functions have the formulation of (<A HREF = "#Zhou">Zhou</A>).
	</P>
	<UL><LI>Line 1: # elements N
	</UL>
	<P>The first line is followed by N lines containing the atomic
	number, mass, and element symbol of each element.
	</P>
	<P>Following the definition of the elements several global variables for
	the tabulated functions are given.
	</P>
	<UL><LI>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
	into for function tables and MUST be a factor of 5; ntheta is the power of the
	power of the spline used to fit the angular function; nBOt is the number
	of divisions for the tabulated values of THETA_(S,ij)

	<LI>Line 2: delta_1-delta_7 (if all are not used in the particular

	<LI>formulation, set unused values to 0.0)
	</UL>
	<P>Following this N lines for e_1-e_N containing p_pi.
	</P>
	<UL><LI>Line 3: p_pi (for e_1)
	<LI>Line 4: p_pi (for e_2 and continues to e_N)
	</UL>
	<P>The next section contains several pair constants for the number of
	interaction types e_i-e_j, with i=1->N, j=i->N
	</P>
	<UL><LI>Line 1: r_cut (for e_1-e_1 interactions)

	<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi

	<LI>Line 3: delta_sigma, delta_pi

	<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
	the previous section but is interaction type dependent)
	</UL>
	<P>The next section contains a line for each three body interaction type
	e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
	</P>
	<LI>Line 1: g0, g1, g2... (These are coefficients for the angular spline
	of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. The
	function can contain up to 10 term thus 10 constants. The first line
	can contain up to five constants. If the spline has more than five
	terms the second line will contain the remaining constants The
	following lines will then contain the constants for the remainaing g0,
	g1, g2... (for e_1-e_1-e_2) and the other three body
	interactions
	</UL>
	<P>The rest of the table has the same structure as the previous section
	(see above).
	</P>
	<HR>

	<P><B>Angular no-spline table file format</B>:
	</P>
	<P>The parameters/coefficients format for the BOP potentials input file
	containing pre-tabulated functions of g is given below with variables
	matching the formulation of Ward (<A HREF = "#Ward">Ward</A>). This format also
	assumes the angular functions have the formulation of (<A HREF = "#Zhou">Zhou</A>).
	</P>
	<UL><LI>Line 1: # elements N
	</UL>
	<P>The first two lines are followed by N lines containing the atomic
	number, mass, and element symbol of each element.
	</P>
	<P>Following the definition of the elements several global variables for
	the tabulated functions are given.
	</P>
	<UL><LI>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
	into for function tables and MUST be a factor of 5; ntheta is the number of
	divisions for the tabulated values of the g angular function; nBOt is the number
	of divisions for the tabulated values of THETA_(S,ij)

	<LI>Line 2: delta_1-delta_7 (if all are not used in the particular

	<LI>formulation, set unused values to 0.0)
	</UL>
	<P>Following this N lines for e_1-e_N containing p_pi.
	</P>
	<UL><LI>Line 3: p_pi (for e_1)
	<LI>Line 4: p_pi (for e_2 and continues to e_N)
	</UL>
	<P>The next section contains several pair constants for the number of
	interaction types e_i-e_j, with i=1->N, j=i->N
	</P>
	<UL><LI>Line 1: r_cut (for e_1-e_1 interactions)

	<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi

	<LI>Line 3: delta_sigma, delta_pi

	<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
	the previous section but is interaction type dependent)
	</UL>
	<P>The next section contains a line for each three body interaction type
	e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
	</P>
	<UL><LI>Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
	interaction type)

	<LI>Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues
	until ntheta)

	<LI>...

	<LI>Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the
	e_1-e_1-e_2 interaction type)
	</UL>
	<P>The rest of the table has the same structure as the previous section (see above).
	</P>
	<HR>

	<P><B>Mixing, shift, table tail correction, restart</B>:
	</P>
	<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
	mix, 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 and pair_coeff 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>These pair styles are part of the MANYBODY package. They are only
	enabled if LAMMPS was built with that package (which it is by default).
	See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more
	info.
	</P>
	<P>These pair potentials require the <A HREF = "newton.html">newtion</A> setting to be
	"on" for pair interactions.
	</P>
	<P>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
	potentials directory) are parameterized for metal <A HREF = "units.html">units</A>.
	You can use the BOP potential with any LAMMPS units, but you would need
	to create your own BOP potential file with coefficients listed in the
	appropriate units if your simulation does not use "metal" units.
	</P>
	<P><B>Related commands:</B>
	</P>
	<P><A HREF = "pair_coeff.html">pair_coeff</A>
	</P>
	<P><B>Default:</B>
	</P>
	<P>non-tabulated potential file, a_0 is non-zero.
	</P>
	<HR>

	<A NAME = "Pettofor_1"></A>

	<P><B>(Pettifor_1)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487
	(1999).
	</P>
	<A NAME = "Pettofor_2"></A>

	<P><B>(Pettifor_2)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84,
	4124 (2000).
	</P>
	<A NAME = "Pettofor_3"></A>

	<P><B>(Pettifor_3)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103
	(2002).
	</P>
	<A NAME = "Murdick"></A>

	<P><B>(Murdick)</B> D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R.
	Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).
	</P>
	<A NAME = "Ward"></A>

	<P><B>(Ward)</B> D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A.
	Zimmerman, Phys. Rev. B, 85,115206 (2012).
	</P>
	<A NAME = "Zhou"></A>

	<P><B>(Zhou)</B> X.W. Zhou, D.K. Ward, M. Foster (TBP).
	</P>
	</HTML>

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