pair_style comb pair_coeff * * ../potentials/ffield.comb Si pair_coeff * * ../potentials/ffield.comb Hf Si O
Style comb computes a variable charge COMB (Charge-Optimized Many-Body) potential as described in (COMB_1) and (COMB_2). The energy E of a system of atoms is given by
where ET is the total potential energy of the system, ESi is the self-energy term of atom i, Vij is the interatomic potential between the ith and jth atoms, rij is the distance of the atoms i and j, and qi and qj are charges of the atoms, and EBBi is the bond-bending term of atom i.
The interatomic potential energy Vij consists of four components: two-body short-range repulsion, URij, many-body short-range attraction, UAij, long-range Coulombic electrostatic interaction, UIij, and van der Waals energy, UVij, which are defined as:
The short-range repulsion and attraction are based on the Tersoff potential (see the pair_style tersoff command); thus for a zero-charge pure 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, 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 for further details. This is implemented by the fix qeq/comb command, which should normally be specified in the input script when running a model with the COMB potential. The fix qeq/comb 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/SiO2/ HfO2 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
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 comb 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:
The parameterization of COMB potentials start with a pure element (e.g. Si, Cu) then extend to its oxide and polymorphs (e.g. SiO2, Cu2O). 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 doc page and the COMB publications (COMB_1) and (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 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.
Styles with a cuda, gpu, omp, or opt suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed in Section_accelerate of the manual. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the Making LAMMPS section for more info.
You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the -suffix command-line switch when you invoke LAMMPS, or you can use the suffix command in your input script.
See Section_accelerate of the manual for more instructions on how to use the accelerated styles effectively.
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 shift, table, and tail options.
This pair style does not write its information to binary restart files, since it is stored in potential files. Thus, you need to re-specify the pair_style, pair_coeff, and fix qeq/comb 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 command. It does not support the inner, middle, outer keywords.
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 for more info.
This pair style requires the newton 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. 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.
pair_style, pair_coeff, fix_qeq/comb
(COMB_1) J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
(COMB_2) T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 81, 125328 (2010).
(Tersoff) J. Tersoff, Phys Rev B, 37, 6991 (1988).
(Rick) S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 6141 (1994).
(Wolf) D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem Phys, 110, 8254 (1999).