Syntax:
-pair_style eff/cut cutoff limit_eradius pressure_with_evirials ecp type1 element1 type2 element2 ... typeN elementN -
-pair_style eff/cut cutoff keyword args ... ++
keyword = limit/eradius or pressure/evirials or ecp + limit/eradius args = none + pressure/evirials args = none + ecp args = type element type element ... + type = LAMMPS atom type (1 to Ntypes) + element = element symbol (e.g. H, Si) ++
Examples:
pair_style eff/cut 39.7 -pair_style eff/cut 40.0 limit_eradius -pair_style eff/cut 40.0 limit_eradius pressure_with_evirials +pair_style eff/cut 40.0 limit/eradius +pair_style eff/cut 40.0 limit/eradius pressure/evirials pair_style eff/cut 40.0 ecp 1 Si 3 C pair_coeff * * pair_coeff 2 2 20.0 @@ -146,32 +153,34 @@ individual I,J type pair via the pair_coeff comm All type pairs use the same global cutoff specified in the pair_style command. -The limit_eradius and pressure_with_evirials settings are optional. +
+ +The limit/eradius and pressure/evirials keywrods are optional. Neither or both must be specified. If not specified they are unset.
-The limit_eradius is used to restrain electron size from becoming -excessively diffuse at very high temperatures were the Gaussian wave -packet representation breaks down, and from expanding as free -particles to infinite size. If unset, electron radius is free to -increase without bounds. If set, a restraining -harmonic potential of the form E = 1/2k_ss^2 for s > L_box/2, where -k_s = 1 Hartrees/Bohr^2, is applied on the electron radius. +
The limit/eradius keyword is used to restrain electron size from +becoming excessively diffuse at very high temperatures were the +Gaussian wave packet representation breaks down, and from expanding as +free particles to infinite size. If unset, electron radius is free to +increase without bounds. If set, a restraining harmonic potential of +the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2, +is applied on the electron radius.
-The pressure_with_evirials is used to control between two types of pressure -computation: if unset, the computed pressure does not include the -electronic radial virials contributions to the total pressure (scalar -or tensor). If set, the computed pressure will include the -electronic radial virial contributions to the total pressure (scalar -and tensor). +
The pressure/evirials keyword is used to control between two types +of pressure computation: if unset, the computed pressure does not +include the electronic radial virials contributions to the total +pressure (scalar or tensor). If set, the computed pressure will +include the electronic radial virial contributions to the total +pressure (scalar and tensor).
-The ecp is used to associate an ECP representation for a particular -atom type. The ECP captures the orbital overlap between a core pseudo -particle and valence electrons within the Pauli repulsion. A list of -type:element-symbol pairs may be provided for all ECP representations, -after the "ecp" keyword. +
The ecp keyword is used to associate an ECP representation for a +particular atom type. The ECP captures the orbital overlap between a +core pseudo particle and valence electrons within the Pauli repulsion. +A list of type:element-symbol pairs may be provided for all ECP +representations, after the "ecp" keyword.
IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al, -and Si. Users can modify these using the pair_coeff command as +and Si. Users can modify these using the pair_coeff command as exemplified above. For this, the User must distinguish between two different functional forms supported, one that captures the orbital overlap assuming the s-type core interacts with an s-like valence diff --git a/doc/pair_eff.txt b/doc/pair_eff.txt index cda38f03da..956b849afb 100644 --- a/doc/pair_eff.txt +++ b/doc/pair_eff.txt @@ -10,19 +10,23 @@ pair_style eff/cut command :h3 [Syntax:] -pair_style eff/cut cutoff limit_eradius pressure_with_evirials ecp type1 element1 type2 element2 ... typeN elementN - -cutoff = global cutoff for Coulombic interactions -limit_eradius = limit electron size (optional) -pressure_with_evirials = include electron virials in system pressure (optional) -type1 ... typeN = LAMMPS atom type -element1 ... element2 = element symbol :ul +pair_style eff/cut cutoff keyword args ... :pre +cutoff = global cutoff for Coulombic interactions :ulb,l +zero or more keyword/value pairs may be appended :l +keyword = {limit/eradius} or {pressure/evirials} or {ecp} + {limit/eradius} args = none + {pressure/evirials} args = none + {ecp} args = type element type element ... + type = LAMMPS atom type (1 to Ntypes) + element = element symbol (e.g. H, Si) :pre +:ule + [Examples:] pair_style eff/cut 39.7 -pair_style eff/cut 40.0 limit_eradius -pair_style eff/cut 40.0 limit_eradius pressure_with_evirials +pair_style eff/cut 40.0 limit/eradius +pair_style eff/cut 40.0 limit/eradius pressure/evirials pair_style eff/cut 40.0 ecp 1 Si 3 C pair_coeff * * pair_coeff 2 2 20.0 @@ -143,32 +147,34 @@ individual I,J type pair via the "pair_coeff"_pair_coeff.html command. All type pairs use the same global cutoff specified in the pair_style command. -The {limit_eradius} and {pressure_with_evirials} settings are optional. +:line + +The {limit/eradius} and {pressure/evirials} keywrods are optional. Neither or both must be specified. If not specified they are unset. -The {limit_eradius} is used to restrain electron size from becoming -excessively diffuse at very high temperatures were the Gaussian wave -packet representation breaks down, and from expanding as free -particles to infinite size. If unset, electron radius is free to -increase without bounds. If set, a restraining -harmonic potential of the form E = 1/2k_ss^2 for s > L_box/2, where -k_s = 1 Hartrees/Bohr^2, is applied on the electron radius. +The {limit/eradius} keyword is used to restrain electron size from +becoming excessively diffuse at very high temperatures were the +Gaussian wave packet representation breaks down, and from expanding as +free particles to infinite size. If unset, electron radius is free to +increase without bounds. If set, a restraining harmonic potential of +the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2, +is applied on the electron radius. -The {pressure_with_evirials} is used to control between two types of pressure -computation: if unset, the computed pressure does not include the -electronic radial virials contributions to the total pressure (scalar -or tensor). If set, the computed pressure will include the -electronic radial virial contributions to the total pressure (scalar -and tensor). +The {pressure/evirials} keyword is used to control between two types +of pressure computation: if unset, the computed pressure does not +include the electronic radial virials contributions to the total +pressure (scalar or tensor). If set, the computed pressure will +include the electronic radial virial contributions to the total +pressure (scalar and tensor). -The {ecp} is used to associate an ECP representation for a particular -atom type. The ECP captures the orbital overlap between a core pseudo -particle and valence electrons within the Pauli repulsion. A list of -type:element-symbol pairs may be provided for all ECP representations, -after the "ecp" keyword. +The {ecp} keyword is used to associate an ECP representation for a +particular atom type. The ECP captures the orbital overlap between a +core pseudo particle and valence electrons within the Pauli repulsion. +A list of type:element-symbol pairs may be provided for all ECP +representations, after the "ecp" keyword. IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al, -and Si. Users can modify these using the {pair_coeff} command as +and Si. Users can modify these using the pair_coeff command as exemplified above. For this, the User must distinguish between two different functional forms supported, one that captures the orbital overlap assuming the s-type core interacts with an s-like valence