i}), hardness ({J0i}) and {rSalter} the slater radius for the cation.
Number of orbitals shared by the elements in the oxide ({di})
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3) Potential parameters:
Keyword for element1, element2 and interaction potential ('second_moment' or 'buck' or 'buckPlusAttr') between element 1 and 2. If the potential is 'second_moment', specify 'oxide' or 'metal' for metal-oxygen or metal-metal interactions respectively.
Potential parameter:
If type of potential is 'second_moment' : {A (eV)}, {p}, {ξ0} (eV) and {q}
{rc1} (Å), {rc2} (Å) and {r0} (Å)
If type of potential is 'buck' : {C} (eV) and {ρ} (Å)
If type of potential is 'buckPlusAttr' : {C} (eV) and {ρ} (Å)
{D} (eV), {B} (Å-1), {r1OO} (Å) and {r2OO} (Å)
Divided line :ul
4) Tables parameters:
Cutoff radius for the Coulomb interaction ({Rcoul})
Starting radius ({rmin} = 1,18845 Å) and increments ({dr} = 0,001 Å) for creating the potential table.
Divided line :ul
5) Rick model parameter:
{Nevery} : parameter to set the frequency ({1/Nevery}) of the charge resolution. The charges are evaluated each {Nevery} time steps.
Max number of iterative loop ({loopmax}) and precision criterion ({prec}) in eV of the charge resolution
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6) Coordination parameter:
First ({r1n}) and second ({r2n}) neighbor distances in Å
Divided line :ul
7) Charge initialization mode:
Keyword ({QInitMode}) and initial oxygen charge ({Qinit}). If keyword = 'true', all oxygen charges are initially set equal to {Qinit}. The charges on the cations are initially set in order to respect the neutrality of the box. If keyword = 'false', all atom charges are initially set equal to 0 if you use "create_atom"#create_atom command or the charge specified in the file structure using "read_data"_read_data.html command.
Divided line :ul
8) Mode for the electronegativity equalization (Qeq) :
Keyword mode:
QEqAll (one QEq group) | no parameters
QEqAllParallel (several QEq groups) | no parameters
Surface | zlim (QEq only for z>zlim)
Parameter if necessary
Divided line :ul
9) Verbose :
If you want the code to work in verbose mode or not : 'true' or 'false'
If you want to print or not in file 'Energy_component.txt' the three main contributions to the energy of the system according to the description presented above : 'true' or 'false' and {NEnergy}. This option writes in file every {NEnergy} time step. If the value is 'false' then {NEnergy} = 0. The file take into account the possibility to have several QEq group {g} then it writes: time step, number of atoms in group {g}, electrostatic part of energy, {EES}, the interaction between oxygen, {EOO}, and short range metal-oxygen interaction, {EMO}.
If you want to print in file 'Electroneg_component.txt' the electronegativity component ({∂Etot ⁄∂Qi}) or not: 'true' or 'false' and {NElectroneg}.This option writes in file every {NElectroneg} time step. If the value is 'false' then {NElectroneg} = 0. The file consist in atom number {i}, atom type (1 for oxygen and # higher than 1 for metal), atom position: {x}, {y} and {z}, atomic charge of atom {i}, electrostatic part of atom {i} electronegativity, covalent part of atom {i} electronegativity, the hopping integral of atom {i} {(Zβ2)i} and box electronegativity. :ul
NOTE: This last option slows down the calculation dramatically. Use
only with a single processor simulation.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info:]
This pair style does not support the "pair_modify"_pair_modify.html
mix, 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
needs to re-specify the pair_style and pair_coeff 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
[Restriction:]
This pair style is part of the USER-SMTBQ package and is only enabled
if LAMMPS is built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
This potential requires using atom type 1 for oxygen and atom type
higher than 1 for metal atoms.
This pair style requires the "newton"_newton.html setting to be "on"
for pair interactions.
The SMTB-Q potential files provided with LAMMPS (see the potentials
directory) are parameterized for metal "units"_units.html.
:line
[Citing this work:]
Please cite related publication: N. Salles, O. Politano, E. Amzallag
and R. Tetot, Comput. Mater. Sci. 111 (2016) 181-189
:line
:link(SMTB-Q_1)
[(SMTB-Q_1)] N. Salles, O. Politano, E. Amzallag, R. Tetot,
Comput. Mater. Sci. 111 (2016) 181-189
:link(SMTB-Q_2)
[(SMTB-Q_2)] E. Maras, N. Salles, R. Tetot, T. Ala-Nissila,
H. Jonsson, J. Phys. Chem. C 2015, 119, 10391-10399
:link(SMTB-Q_3)
[(SMTB-Q_3)] R. Tetot, N. Salles, S. Landron, E. Amzallag, Surface
Science 616, 19-8722 28 (2013)
:link(Wolf)
[(Wolf)] D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
Phys, 110, 8254 (1999).
:link(Rick)
[(Rick)] S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 6141
(1994).