diff --git a/doc/pair_meam_sw_spline.html b/doc/pair_meam_sw_spline.html new file mode 100644 index 000000000..cbe4c18ba --- /dev/null +++ b/doc/pair_meam_sw_spline.html @@ -0,0 +1,137 @@ +<HTML> +<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> +</CENTER> + + + + + + +<HR> + +<H3>pair_style meam/sw/spline +</H3> +<H3>pair_style meam/sw/spline/omp +</H3> +<P><B>Syntax:</B> +</P> +<PRE>pair_style meam/sw/spline +</PRE> +<P><B>Examples:</B> +</P> +<PRE>pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +pair_coeff * * Ti.meam.sw.spline Ti Ti Ti +</PRE> +<P><B>Description:</B> +</P> +<P>The <I>meam/sw/spline</I> style computes pairwise interactions for metals +using a variant of modified embedded-atom method (MEAM) +potentials <A HREF = "#Lenosky">(Lenosky)</A> with an additional Stillinger-Weber (SW) +term <A HREF = "#Stillinger">(Stillinger)</A> in the energy. This form of the +potential was first proposed +by Nicklas, Fellinger, and Park <A HREF = "#Nicklas">(Nicklas)</A>. +We refer to it as MEAM+SW. The total energy E is given by +</P> +<CENTER><IMG SRC = "pair_meam_sw_spline.jpg"> +</CENTER> +<P>where rho_I is the density at atom I, theta_JIK is the angle between +atoms J, I, and K centered on atom I. The seven functions +Phi, F, G, U, rho, f, and g are represented by cubic splines. +</P> +<P>The cutoffs and the coefficients for these spline functions are listed +in a parameter file which is specified by the <A HREF = "pair_coeff.html">pair_coeff</A> +command. Parameter files for different elements are +included in the "potentials" directory of the LAMMPS distribution and +have a ".meam.sw.spline" file suffix. +All of these files are parameterized in terms of +LAMMPS <A HREF = "units.html">metal units</A>. +</P> +<P>Note that unlike for other potentials, cutoffs for spline-based +MEAM+SW potentials are not set in the pair_style or pair_coeff +command; they are specified in the potential files themselves. +</P> +<P>Unlike the EAM pair style, which retrieves the atomic mass from +the potential file, the spline-based MEAM+SW potentials do not include +mass information; thus you need to use the <A HREF = "mass.html">mass</A> +command to specify it. +</P> +<P>Only a single pair_coeff command is used with the meam/sw/spline style +which specifies a 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 spline-based MEAM+SW elements to atom types +</UL> +<P>As an example, imagine the Ti.meam.sw.spline file has values for Ti. +If your LAMMPS simulation has 3 atoms types and they are all to be +treated with this potential, you would use the following pair_coeff command: +</P> +<P>pair_coeff * * Ti.meam.sw.spline Ti Ti Ti +</P> +<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types. +The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element +in the potential file. If a mapping value is specified as NULL, the +mapping is not performed. This can be used when a <I>meam/sw/spline</I> +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. +</P> +<P>IMPORTANT NOTE: The <I>meam/sw/spline</I> style currently supports only +single-element MEAM+SW potentials. It may be extended for alloy systems +in the future. +</P> +<HR> + +<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>: +</P> +<P>The pair style does not support multiple element types or mixing. +It has been designed for pure elements only. +</P> +<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A> +shift, table, and tail options. +</P> +<P>The <I>meam/sw/spline</I> pair style does not write its information to +<A HREF = "restart.html">binary restart files</A>, 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. +</P> +<P>The <I>meam/sw/spline</I> pair style can only be used via the <I>pair</I> keyword of the +<A HREF = "run_style.html">run_style respa</A> command. They do not support the +<I>inner</I>, <I>middle</I>, <I>outer</I> keywords. +</P> +<HR> + +<P><B>Restrictions:</B> +</P> +<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on" +for pair interactions. +</P> +<P>This pair style is only enabled if LAMMPS was built with the USER-MISC package. +See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info. +</P> +<P><B>Related commands:</B> +</P> +<P><A HREF = "pair_coeff.html">pair_coeff</A> <A HREF = "pair_meam.html">pair_style meam</A> <A HREF = "pair_meam_spline.html">pair_style meam/spline</A> +</P> +<P><B>Default:</B> none +</P> +<HR> + +<A NAME = "Lenosky"></A> + +<P><B>(Lenosky)</B> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000). +</P> +<A NAME = "Stillinger"></A> + +<P><B>(Stillinger)</B> Stillinger, Weber, Phys. Rev. B 31, 5262 (1985). +</P> +<A NAME = "Nicklas"></A> + +<P><B>(Nicklas)</B> +The spline-based MEAM+SW format was first devised and used to develop +potentials for bcc transition metals by Jeremy Nicklas, Michael Fellinger, +and Hyoungki Park at The Ohio State University. +</P> +</HTML> diff --git a/doc/pair_meam_sw_spline.txt b/doc/pair_meam_sw_spline.txt new file mode 100644 index 000000000..0098e24a7 --- /dev/null +++ b/doc/pair_meam_sw_spline.txt @@ -0,0 +1,130 @@ +"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/sw/spline :h3 +pair_style meam/sw/spline/omp :h3 + +[Syntax:] + +pair_style meam/sw/spline :pre + +[Examples:] + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +pair_coeff * * Ti.meam.sw.spline Ti Ti Ti :pre + +[Description:] + +The {meam/sw/spline} style computes pairwise interactions for metals +using a variant of modified embedded-atom method (MEAM) +potentials "(Lenosky)"_#Lenosky with an additional Stillinger-Weber (SW) +term "(Stillinger)"_#Stillinger in the energy. This form of the +potential was first proposed +by Nicklas, Fellinger, and Park "(Nicklas)"_#Nicklas. +We refer to it as MEAM+SW. The total energy E is given by + +:c,image(pair_meam_sw_spline.jpg) + +where rho_I is the density at atom I, theta_JIK is the angle between +atoms J, I, and K centered on atom I. The seven functions +Phi, F, G, 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 ".meam.sw.spline" file suffix. +All of these files are parameterized in terms of +LAMMPS "metal units"_units.html. + +Note that unlike for other potentials, cutoffs for spline-based +MEAM+SW potentials are not set in the pair_style or pair_coeff +command; they are specified in the potential files themselves. + +Unlike the EAM pair style, which retrieves the atomic mass from +the potential file, the spline-based MEAM+SW potentials do not include +mass information; thus you need to use the "mass"_mass.html +command to specify it. + +Only a single pair_coeff command is used with the meam/sw/spline style +which specifies a 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: + +filename +N element names = mapping of spline-based MEAM+SW elements to atom types :ul + +As an example, imagine the Ti.meam.sw.spline file has values for Ti. +If your LAMMPS simulation has 3 atoms types and they are all to be +treated with this potential, you would use the following pair_coeff command: + +pair_coeff * * Ti.meam.sw.spline Ti Ti Ti + +The 1st 2 arguments must be * * so as to span all LAMMPS atom types. +The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element +in the potential file. If a mapping value is specified as NULL, the +mapping is not performed. This can be used when a {meam/sw/spline} +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. + +IMPORTANT NOTE: The {meam/sw/spline} style currently supports only +single-element MEAM+SW potentials. It may be extended for alloy systems +in the future. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +The 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/sw/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/sw/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 "pair_style meam"_pair_meam.html "pair_style meam/spline"_pair_meam_spline.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). + +:link(Stillinger) +[(Stillinger)] Stillinger, Weber, Phys. Rev. B 31, 5262 (1985). + +:link(Nicklas) +[(Nicklas)] +The spline-based MEAM+SW format was first devised and used to develop +potentials for bcc transition metals by Jeremy Nicklas, Michael Fellinger, +and Hyoungki Park at The Ohio State University. + +