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481 lines
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<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>
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</CENTER>
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<HR>
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<H3>pair_style eam command
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</H3>
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<H3>pair_style eam/cuda command
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</H3>
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<H3>pair_style eam/gpu command
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</H3>
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<H3>pair_style eam/kk command
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</H3>
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<H3>pair_style eam/omp command
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</H3>
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<H3>pair_style eam/opt command
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</H3>
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<H3>pair_style eam/alloy command
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</H3>
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<H3>pair_style eam/alloy/cuda command
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</H3>
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<H3>pair_style eam/alloy/gpu command
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</H3>
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<H3>pair_style eam/alloy/kk command
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</H3>
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<H3>pair_style eam/alloy/omp command
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</H3>
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<H3>pair_style eam/alloy/opt command
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</H3>
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<H3>pair_style eam/cd command
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</H3>
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<H3>pair_style eam/cd/omp command
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</H3>
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<H3>pair_style eam/fs command
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</H3>
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<H3>pair_style eam/fs/cuda command
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</H3>
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<H3>pair_style eam/fs/gpu command
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</H3>
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<H3>pair_style eam/fs/kk command
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</H3>
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<H3>pair_style eam/fs/omp command
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</H3>
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<H3>pair_style eam/fs/opt command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>pair_style style
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</PRE>
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<UL><LI>style = <I>eam</I> or <I>eam/alloy</I> or <I>eam/cd</I> or <I>eam/fs</I>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>pair_style eam
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pair_coeff * * cuu3
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pair_coeff 1*3 1*3 niu3.eam
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</PRE>
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<PRE>pair_style eam/alloy
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pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni
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</PRE>
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<PRE>pair_style eam/cd
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pair_coeff * * ../potentials/FeCr.cdeam Fe Cr
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</PRE>
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<PRE>pair_style eam/fs
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pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Style <I>eam</I> computes pairwise interactions for metals and metal alloys
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using embedded-atom method (EAM) potentials <A HREF = "#Daw">(Daw)</A>. The total
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energy Ei of an atom I is given by
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</P>
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<CENTER><IMG SRC = "Eqs/pair_eam.jpg">
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</CENTER>
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<P>where F is the embedding energy which is a function of the atomic
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electron density rho, phi is a pair potential interaction, and alpha
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and beta are the element types of atoms I and J. The multi-body
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nature of the EAM potential is a result of the embedding energy term.
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Both summations in the formula are over all neighbors J of atom I
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within the cutoff distance.
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</P>
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<P>The cutoff distance and the tabulated values of the functionals F,
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rho, and phi are listed in one or more files which are specified by
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the <A HREF = "pair_coeff.html">pair_coeff</A> command. These are ASCII text files
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in a DYNAMO-style format which is described below. DYNAMO was the
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original serial EAM MD code, written by the EAM originators. Several
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DYNAMO potential files for different metals are included in the
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"potentials" directory of the LAMMPS distribution. All of these files
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are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
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</P>
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<P>IMPORTANT NOTE: The <I>eam</I> style reads single-element EAM potentials in
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the DYNAMO <I>funcfl</I> format. Either single element or alloy systems
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can be modeled using multiple <I>funcfl</I> files and style <I>eam</I>. For the
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alloy case LAMMPS mixes the single-element potentials to produce alloy
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potentials, the same way that DYNAMO does. Alternatively, a single
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DYNAMO <I>setfl</I> file or Finnis/Sinclair EAM file can be used by LAMMPS
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to model alloy systems by invoking the <I>eam/alloy</I> or <I>eam/cd</I> or
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<I>eam/fs</I> styles as described below. These files require no mixing
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since they specify alloy interactions explicitly.
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</P>
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<P>IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for EAM
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potentials are not set in the pair_style or pair_coeff command; they
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are specified in the EAM potential files themselves. Likewise, the
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EAM potential files list atomic masses; thus you do not need to use
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the <A HREF = "mass.html">mass</A> command to specify them.
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</P>
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<P>There are several WWW sites that distribute and document EAM
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potentials stored in DYNAMO or other formats:
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</P>
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<PRE>http://www.ctcms.nist.gov/potentials
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http://cst-www.nrl.navy.mil/ccm6/ap
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http://enpub.fulton.asu.edu/cms/potentials/main/main.htm
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</PRE>
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<P>These potentials should be usable with LAMMPS, though the alternate
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formats would need to be converted to the DYNAMO format used by LAMMPS
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and described on this page. The NIST site is maintained by Chandler
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Becker (cbecker at nist.gov) who is good resource for info on
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interatomic potentials and file formats.
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</P>
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<HR>
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<P>For style <I>eam</I>, potential values are read from a file that is in the
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DYNAMO single-element <I>funcfl</I> format. If the DYNAMO file was created
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by a Fortran program, it cannot have "D" values in it for exponents.
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C only recognizes "e" or "E" for scientific notation.
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</P>
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<P>Note that unlike for other potentials, cutoffs for EAM potentials are
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not set in the pair_style or pair_coeff command; they are specified in
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the EAM potential files themselves.
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</P>
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<P>For style <I>eam</I> a potential file must be assigned to each I,I pair of
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atom types by using one or more pair_coeff commands, each with a
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single argument:
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</P>
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<UL><LI>filename
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</UL>
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<P>Thus the following command
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</P>
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<PRE>pair_coeff *2 1*2 cuu3.eam
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</PRE>
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<P>will read the cuu3 potential file and use the tabulated Cu values for
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F, phi, rho that it contains for type pairs 1,1 and 2,2 (type pairs
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1,2 and 2,1 are ignored). See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
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page for alternate ways to specify the path for the potential file.
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In effect, this makes atom types 1 and 2 in LAMMPS be Cu atoms.
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Different single-element files can be assigned to different atom types
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to model an alloy system. The mixing to create alloy potentials for
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type pairs with I != J is done automatically the same way that the
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serial DYNAMO code originally did it; you do not need to specify
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coefficients for these type pairs.
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</P>
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<P><I>Funcfl</I> files in the <I>potentials</I> directory of the LAMMPS
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distribution have an ".eam" suffix. A DYNAMO single-element <I>funcfl</I>
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file is formatted as follows:
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</P>
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<UL><LI>line 1: comment (ignored)
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<LI>line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)
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<LI>line 3: Nrho, drho, Nr, dr, cutoff
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</UL>
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<P>On line 2, all values but the mass are ignored by LAMMPS. The mass is
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in mass <A HREF = "units.html">units</A>, e.g. mass number or grams/mole for metal
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units. The cubic lattice constant is in Angstroms. On line 3, Nrho
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and Nr are the number of tabulated values in the subsequent arrays,
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drho and dr are the spacing in density and distance space for the
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values in those arrays, and the specified cutoff becomes the pairwise
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cutoff used by LAMMPS for the potential. The units of dr are
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Angstroms; I'm not sure of the units for drho - some measure of
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electron density.
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</P>
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<P>Following the three header lines are three arrays of tabulated values:
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</P>
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<UL><LI>embedding function F(rho) (Nrho values)
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<LI>effective charge function Z(r) (Nr values)
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<LI>density function rho(r) (Nr values)
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</UL>
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<P>The values for each array can be listed as multiple values per line,
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so long as each array starts on a new line. For example, the
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individual Z(r) values are for r = 0,dr,2*dr, ... (Nr-1)*dr.
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</P>
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<P>The units for the embedding function F are eV. The units for the
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density function rho are the same as for drho (see above, electron
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density). The units for the effective charge Z are "atomic charge" or
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sqrt(Hartree * Bohr-radii). For two interacting atoms i,j this is used
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by LAMMPS to compute the pair potential term in the EAM energy
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expression as r*phi, in units of eV-Angstroms, via the formula
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</P>
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<PRE>r*phi = 27.2 * 0.529 * Zi * Zj
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</PRE>
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<P>where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms.
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</P>
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<HR>
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<P>Style <I>eam/alloy</I> computes pairwise interactions using the same
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formula as style <I>eam</I>. However the associated
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<A HREF = "pair_coeff.html">pair_coeff</A> command reads a DYNAMO <I>setfl</I> file
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instead of a <I>funcfl</I> file. <I>Setfl</I> files can be used to model a
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single-element or alloy system. In the alloy case, as explained
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above, <I>setfl</I> files contain explicit tabulated values for alloy
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interactions. Thus they allow more generality than <I>funcfl</I> files for
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modeling alloys.
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</P>
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<P>For style <I>eam/alloy</I>, potential values are read from a file that is
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in the DYNAMO multi-element <I>setfl</I> format, except that element names
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(Ni, Cu, etc) are added to one of the lines in the file. If the
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DYNAMO file was created by a Fortran program, it cannot have "D"
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values in it for exponents. C only recognizes "e" or "E" for
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scientific notation.
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</P>
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<P>Only a single pair_coeff command is used with the <I>eam/alloy</I> style
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which specifies a DYNAMO <I>setfl</I> file, which contains information for
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M elements. These are mapped to LAMMPS atom types by specifying N
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additional arguments after the filename in the pair_coeff command,
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where N is the number of LAMMPS atom types:
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</P>
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<UL><LI>filename
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<LI>N element names = mapping of <I>setfl</I> elements to atom types
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</UL>
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<P>As an example, the potentials/NiAlH_jea.eam.alloy file is a <I>setfl</I>
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file which has tabulated EAM values for 3 elements and their alloy
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interactions: Ni, Al, and H. See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
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page for alternate ways to specify the path for the potential file.
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If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to
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be Ni, and the 4th to be Al, you would use the following pair_coeff
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command:
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</P>
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<PRE>pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al
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</PRE>
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<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
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The first three Ni arguments map LAMMPS atom types 1,2,3 to the Ni
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element in the <I>setfl</I> file. The final Al argument maps LAMMPS atom
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type 4 to the Al element in the <I>setfl</I> file. Note that there is no
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requirement that your simulation use all the elements specified by the
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<I>setfl</I> file.
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</P>
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<P>If a mapping value is specified as NULL, the mapping is not performed.
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This can be used when an <I>eam/alloy</I> potential is used as part of the
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<I>hybrid</I> pair style. The NULL values are placeholders for atom types
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that will be used with other potentials.
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</P>
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<P><I>Setfl</I> files in the <I>potentials</I> directory of the LAMMPS distribution
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have an ".eam.alloy" suffix. A DYNAMO multi-element <I>setfl</I> file is
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formatted as follows:
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</P>
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<UL><LI>lines 1,2,3 = comments (ignored)
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<LI>line 4: Nelements Element1 Element2 ... ElementN
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<LI>line 5: Nrho, drho, Nr, dr, cutoff
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</UL>
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<P>In a DYNAMO <I>setfl</I> file, line 4 only lists Nelements = the # of
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elements in the <I>setfl</I> file. For LAMMPS, the element name (Ni, Cu,
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etc) of each element must be added to the line, in the order the
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elements appear in the file.
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</P>
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<P>The meaning and units of the values in line 5 is the same as for the
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<I>funcfl</I> file described above. Note that the cutoff (in Angstroms) is
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a global value, valid for all pairwise interactions for all element
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pairings.
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</P>
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<P>Following the 5 header lines are Nelements sections, one for each
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element, each with the following format:
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</P>
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<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
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<LI>embedding function F(rho) (Nrho values)
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<LI>density function rho(r) (Nr values)
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</UL>
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<P>As with the <I>funcfl</I> files, only the mass (in mass <A HREF = "units.html">units</A>,
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e.g. mass number or grams/mole for metal units) is used by LAMMPS from
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the 1st line. The cubic lattice constant is in Angstroms. The F and
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rho arrays are unique to a single element and have the same format and
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units as in a <I>funcfl</I> file.
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</P>
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<P>Following the Nelements sections, Nr values for each pair potential
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phi(r) array are listed for all i,j element pairs in the same format
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as other arrays. Since these interactions are symmetric (i,j = j,i)
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only phi arrays with i >= j are listed, in the following order: i,j =
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(1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
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Nelements). Unlike the effective charge array Z(r) in <I>funcfl</I> files,
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the tabulated values for each phi function are listed in <I>setfl</I> files
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directly as r*phi (in units of eV-Angstroms), since they are for atom
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pairs.
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</P>
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<HR>
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<P>Style <I>eam/cd</I> is similar to the <I>eam/alloy</I> style, except that it
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computes alloy pairwise interactions using the concentration-dependent
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embedded-atom method (CD-EAM). This model can reproduce the enthalpy
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of mixing of alloys over the full composition range, as described in
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<A HREF = "#Stukowski">(Stukowski)</A>.
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</P>
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<P>The pair_coeff command is specified the same as for the <I>eam/alloy</I>
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style. However the DYNAMO <I>setfl</I> file must has two
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lines added to it, at the end of the file:
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</P>
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<UL><LI>line 1: Comment line (ignored)
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<LI>line 2: N Coefficient0 Coefficient1 ... CoeffincientN
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</UL>
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<P>The last line begins with the degree <I>N</I> of the polynomial function
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<I>h(x)</I> that modifies the cross interaction between A and B elements.
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Then <I>N+1</I> coefficients for the terms of the polynomial are then
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listed.
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</P>
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<P>Modified EAM <I>setfl</I> files used with the <I>eam/cd</I> style must contain
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exactly two elements, i.e. in the current implementation the <I>eam/cd</I>
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style only supports binary alloys. The first and second elements in
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the input EAM file are always taken as the <I>A</I> and <I>B</I> species.
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</P>
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<P><I>CD-EAM</I> files in the <I>potentials</I> directory of the LAMMPS
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distribution have a ".cdeam" suffix.
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</P>
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<HR>
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<P>Style <I>eam/fs</I> computes pairwise interactions for metals and metal
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alloys using a generalized form of EAM potentials due to Finnis and
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Sinclair <A HREF = "#Finnis">(Finnis)</A>. The total energy Ei of an atom I is
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given by
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</P>
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<CENTER><IMG SRC = "Eqs/pair_eam_fs.jpg">
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</CENTER>
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<P>This has the same form as the EAM formula above, except that rho is
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now a functional specific to the atomic types of both atoms I and J,
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so that different elements can contribute differently to the total
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electron density at an atomic site depending on the identity of the
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element at that atomic site.
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</P>
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<P>The associated <A HREF = "pair_coeff.html">pair_coeff</A> command for style <I>eam/fs</I>
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reads a DYNAMO <I>setfl</I> file that has been extended to include
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additional rho_alpha_beta arrays of tabulated values. A discussion of
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how FS EAM differs from conventional EAM alloy potentials is given in
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<A HREF = "#Ackland1">(Ackland1)</A>. An example of such a potential is the same
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author's Fe-P FS potential <A HREF = "#Ackland2">(Ackland2)</A>. Note that while FS
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potentials always specify the embedding energy with a square root
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dependence on the total density, the implementation in LAMMPS does not
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require that; the user can tabulate any functional form desired in the
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FS potential files.
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</P>
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<P>For style <I>eam/fs</I>, the form of the pair_coeff command is exactly the
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same as for style <I>eam/alloy</I>, e.g.
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</P>
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<PRE>pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al
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</PRE>
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<P>where there are N additional arguments after the filename, where N is
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the number of LAMMPS atom types. See the <A HREF = "pair_coeff.html">pair_coeff</A>
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doc page for alternate ways to specify the path for the potential
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file. The N values determine the mapping of LAMMPS atom types to EAM
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elements in the file, as described above for style <I>eam/alloy</I>. As
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with <I>eam/alloy</I>, if a mapping value is NULL, the mapping is not
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performed. This can be used when an <I>eam/fs</I> potential is used as
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part of the <I>hybrid</I> pair style. The NULL values are used as
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placeholders for atom types that will be used with other potentials.
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</P>
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<P>FS EAM files include more information than the DYNAMO <I>setfl</I> format
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files read by <I>eam/alloy</I>, in that i,j density functionals for all
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pairs of elements are included as needed by the Finnis/Sinclair
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formulation of the EAM.
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</P>
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<P>FS EAM files in the <I>potentials</I> directory of the LAMMPS distribution
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have an ".eam.fs" suffix. They are formatted as follows:
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</P>
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<UL><LI>lines 1,2,3 = comments (ignored)
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<LI>line 4: Nelements Element1 Element2 ... ElementN
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<LI>line 5: Nrho, drho, Nr, dr, cutoff
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</UL>
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<P>The 5-line header section is identical to an EAM <I>setfl</I> file.
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</P>
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<P>Following the header are Nelements sections, one for each element I,
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each with the following format:
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</P>
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<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
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<LI>embedding function F(rho) (Nrho values)
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<LI>density function rho(r) for element I at element 1 (Nr values)
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<LI>density function rho(r) for element I at element 2
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<LI>...
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<LI>density function rho(r) for element I at element Nelement
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</UL>
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<P>The units of these quantities in line 1 are the same as for <I>setfl</I>
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files. Note that the rho(r) arrays in Finnis/Sinclair can be
|
|
asymmetric (i,j != j,i) so there are Nelements^2 of them listed in the
|
|
file.
|
|
</P>
|
|
<P>Following the Nelements sections, Nr values for each pair potential
|
|
phi(r) array are listed in the same manner (r*phi, units of
|
|
eV-Angstroms) as in EAM <I>setfl</I> files. Note that in Finnis/Sinclair,
|
|
the phi(r) arrays are still symmetric, so only phi arrays for i >= j
|
|
are listed.
|
|
</P>
|
|
<HR>
|
|
|
|
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> 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 <A HREF = "Section_accelerate.html">Section_accelerate</A>
|
|
of the manual. The accelerated styles take the same arguments and
|
|
should produce the same results, except for round-off and precision
|
|
issues.
|
|
</P>
|
|
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
|
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
|
enabled if LAMMPS was built with those packages. See the <A HREF = "Section_start.html#start_3">Making
|
|
LAMMPS</A> section for more info.
|
|
</P>
|
|
<P>You can specify the accelerated styles explicitly in your input script
|
|
by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
|
|
switch</A> when you invoke LAMMPS, or you can
|
|
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
|
</P>
|
|
<P>See <A HREF = "Section_accelerate.html">Section_accerlate</A> of the manual for more
|
|
instructions on how to use the accelerated styles effectively.
|
|
</P>
|
|
<HR>
|
|
|
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
|
</P>
|
|
<P>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 with the individual styles. You never need to specify
|
|
a pair_coeff command with I != J arguments for the eam styles.
|
|
</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 eam pair styles do not write their information to <A HREF = "restart.html">binary restart
|
|
files</A>, since it is stored in tabulated potential files.
|
|
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 eam pair styles 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>All of these styles except the <I>eam/cd</I> style are part of the MANYBODY
|
|
package. They are only enabled if LAMMPS was built with that package
|
|
(which it is by default). See the <A HREF = "Section_start.html#start_3">Making
|
|
LAMMPS</A> section for more info.
|
|
</P>
|
|
<P>The <I>eam/cd</I> style is part of the USER-MISC package and also requires
|
|
the MANYBODY package. It is only enabled if LAMMPS was built with
|
|
those packages. 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>
|
|
</P>
|
|
<P><B>Default:</B> none
|
|
</P>
|
|
<HR>
|
|
|
|
<A NAME = "Ackland1"></A>
|
|
|
|
<P><B>(Ackland1)</B> Ackland, Condensed Matter (2005).
|
|
</P>
|
|
<A NAME = "Ackland2"></A>
|
|
|
|
<P><B>(Ackland2)</B> Ackland, Mendelev, Srolovitz, Han and Barashev, Journal
|
|
of Physics: Condensed Matter, 16, S2629 (2004).
|
|
</P>
|
|
<A NAME = "Daw"></A>
|
|
|
|
<P><B>(Daw)</B> Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).
|
|
Daw, Baskes, Phys Rev B, 29, 6443 (1984).
|
|
</P>
|
|
<A NAME = "Finnis"></A>
|
|
|
|
<P><B>(Finnis)</B> Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).
|
|
</P>
|
|
<A NAME = "Stukowski"></A>
|
|
|
|
<P><B>(Stukowski)</B> Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
|
|
Materials Science & Engineering, 7, 075005 (2009).
|
|
</P>
|
|
</HTML>
|