+Syntax: +
+pair_style meam/spline ++
Examples: +
+pair_style meam/spline +pair_coeff * * Ti.splinemeam ++
Description: +
+The meam/spline style computes pairwise interactions for metals +using a variant of modified embedded-atom method (MEAM) potentials (Lenosky). The total +energy E is given by +
+
+with the density at atom i +
+
+where theta_jik is the angle between atoms j, i, and k centered on +atom i. The five functions Phi, U, rho, f, and g are represented by cubic +splines. +
+The cutoffs and the coefficients for these spline functions are listed +in a parameter file which is specified by the pair_coeff command. +Parameter files for different elements are +included in the "potentials" directory of the LAMMPS distribution and have a ".splinemeam" file suffix. +All of these files are parameterized in terms of LAMMPS metal units. +
+IMPORTANT NOTE: The meam/spline style currently supports only single-element MEAM potentials. +
+The cutoff for spline-based MEAM potentials is +not set in the pair_style or pair_coeff command; it is specified in +the potential parameter file. +
+Unlike the EAM pair style, which retrieves the atomic mass from the potential file, +the spline-based MEAM potentials do not include mass information; thus you need to use the mass +command to specify it. +
+Mixing, shift, table, tail correction, restart, rRESPA info: +
+The current version of this pair style does not support multiple element types or mixing. +It has been designed for pure elements only. +
+This pair style does not support the pair_modify +shift, table, and tail options. +
+The meam/spline pair style does not write its information to binary restart +files, since it is stored in an external potential parameter file. +Thus, you need to re-specify the pair_style and pair_coeff commands in +an input script that reads a restart file. +
+The meam/spline pair style can only be used via the pair keyword of the +run_style respa command. They do not support the +inner, middle, outer keywords. +
+Restrictions: +
+This pair style requires the newton setting to be "on" +for pair interactions. +
+This pair style is only enabled if LAMMPS was built with the USER-MISC package. +See the Making LAMMPS section for more info. +
+Related commands: +
+ +Default: none +
+(Lenosky) Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000). +
+ diff --git a/doc/pair_meam_spline.txt b/doc/pair_meam_spline.txt new file mode 100644 index 0000000000..98a0bea092 --- /dev/null +++ b/doc/pair_meam_spline.txt @@ -0,0 +1,90 @@ +"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 meam/spline :h3 + +[Syntax:] + +pair_style meam/spline :pre + +[Examples:] + +pair_style meam/spline +pair_coeff * * Ti.splinemeam :pre + +[Description:] + +The {meam/spline} style computes pairwise interactions for metals +using a variant of modified embedded-atom method (MEAM) potentials "(Lenosky)"_#Lenosky. The total +energy E is given by + +:c,image(spline_meam_formula1.png) + +with the density at atom i + +:c,image(spline_meam_formula2.png) + +where theta_jik is the angle between atoms j, i, and k centered on +atom i. The five functions Phi, U, rho, f, and g are represented by cubic +splines. + +The cutoffs and the coefficients for these spline functions are listed +in a parameter file which is specified by the "pair_coeff"_pair_coeff.html command. +Parameter files for different elements are +included in the "potentials" directory of the LAMMPS distribution and have a ".splinemeam" file suffix. +All of these files are parameterized in terms of LAMMPS "metal units"_units.html. + +IMPORTANT NOTE: The {meam/spline} style currently supports only single-element MEAM potentials. + +The cutoff for spline-based MEAM potentials is +not set in the pair_style or pair_coeff command; it is specified in +the potential parameter file. + +Unlike the EAM pair style, which retrieves the atomic mass from the potential file, +the spline-based MEAM potentials do not include mass information; thus you need to use the "mass"_mass.html +command to specify it. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +The current version of this pair style does not support multiple element types or mixing. +It has been designed for pure elements only. + +This pair style does not support the "pair_modify"_pair_modify.html +shift, table, and tail options. + +The {meam/spline} pair style does not write its information to "binary restart +files"_restart.html, since it is stored in an external potential parameter file. +Thus, you need to re-specify the pair_style and pair_coeff commands in +an input script that reads a restart file. + +The {meam/spline} pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. They do not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] + +This pair style requires the "newton"_newton.html setting to be "on" +for pair interactions. + +This pair style is only enabled if LAMMPS was built with the USER-MISC package. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Lenosky) +[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000).