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This commit is contained in:
parent
6812ed702d
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6ce870afe3
|
@ -68,6 +68,9 @@ where N is the number of LAMMPS atom types:
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<UL><LI>filename
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<LI>N element names = mapping of extended <I>setfl</I> elements to atom types
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</UL>
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<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways to
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specify the path for the potential file.
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</P>
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<P>As an example, the potentials/AlCu.adp file, included in the
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potentials directory of the LAMMPS distrbution, is an extended <I>setfl</I>
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file which has tabulated ADP values for w elements and their alloy
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|
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@ -64,6 +64,9 @@ where N is the number of LAMMPS atom types:
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filename
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N element names = mapping of extended {setfl} elements to atom types :ul
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See the "pair_coeff"_pair_coeff.html doc page for alternate ways to
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specify the path for the potential file.
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As an example, the potentials/AlCu.adp file, included in the
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potentials directory of the LAMMPS distrbution, is an extended {setfl}
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file which has tabulated ADP values for w elements and their alloy
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|
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@ -104,6 +104,9 @@ pair_coeff command, where N is the number of LAMMPS atom types:
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<UL><LI>filename
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<LI>N element names = mapping of AIREBO elements to atom types
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</UL>
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<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
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to specify the path for the potential file.
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</P>
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<P>As an example, if your LAMMPS simulation has 4 atom types and you want
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the 1st 3 to be C, and the 4th to be H, you would use the following
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pair_coeff command:
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|
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@ -98,6 +98,9 @@ pair_coeff command, where N is the number of LAMMPS atom types:
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filename
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N element names = mapping of AIREBO elements to atom types :ul
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See the "pair_coeff"_pair_coeff.html doc page for alternate ways
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to specify the path for the potential file.
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As an example, if your LAMMPS simulation has 4 atom types and you want
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the 1st 3 to be C, and the 4th to be H, you would use the following
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pair_coeff command:
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|
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@ -136,6 +136,9 @@ where N is the number of LAMMPS atom types:
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<UL><LI>filename
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<LI>N element names = mapping of BOP elements to atom types
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</UL>
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<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
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to specify the path for the potential file.
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</P>
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<P>As an example, imagine the CdTe.bop file has BOP values for Cd
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and Te. If your LAMMPS simulation has 4 atoms types and you want the
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1st 3 to be Cd, and the 4th to be Te, you would use the following
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|
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@ -130,6 +130,9 @@ where N is the number of LAMMPS atom types:
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filename
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N element names = mapping of BOP elements to atom types :ul
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See the "pair_coeff"_pair_coeff.html doc page for alternate ways
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to specify the path for the potential file.
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As an example, imagine the CdTe.bop file has BOP values for Cd
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and Te. If your LAMMPS simulation has 4 atoms types and you want the
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1st 3 to be Cd, and the 4th to be Te, you would use the following
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|
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@ -94,10 +94,11 @@ This can be used when a <I>comb</I> potential is used as part of the
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that will be used with other potentials.
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</P>
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<P>The <I>ffield.comb</I> potential file is in the <I>potentials</I> directory of
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the LAMMPS distribution. Lines that are not blank or comments
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(starting with #) define parameters for a triplet of elements. The 49
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parameters in a single entry correspond to coefficients in the formula
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above:
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the LAMMPS distribution. See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page
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for alternate ways to specify the path for the potential file. Lines
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that are not blank or comments (starting with #) define parameters for
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a triplet of elements. The 49 parameters in a single entry correspond
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to coefficients in the formula above:
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</P>
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<UL><LI>element 1 (the center atom in a 3-body interaction)
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<LI>element 2 (the atom bonded to the center atom)
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@ -90,10 +90,11 @@ This can be used when a {comb} potential is used as part of the
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that will be used with other potentials.
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The {ffield.comb} potential file is in the {potentials} directory of
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the LAMMPS distribution. Lines that are not blank or comments
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(starting with #) define parameters for a triplet of elements. The 49
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parameters in a single entry correspond to coefficients in the formula
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above:
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the LAMMPS distribution. See the "pair_coeff"_pair_coeff.html doc page
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for alternate ways to specify the path for the potential file. Lines
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that are not blank or comments (starting with #) define parameters for
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a triplet of elements. The 49 parameters in a single entry correspond
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to coefficients in the formula above:
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element 1 (the center atom in a 3-body interaction)
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element 2 (the atom bonded to the center atom)
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@ -140,12 +140,14 @@ single argument:
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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). In effect, this makes atom types 1 and 2 in
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LAMMPS be Cu atoms. Different single-element files can be assigned to
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different atom types to model an alloy system. The mixing to create
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alloy potentials for type pairs with I != J is done automatically the
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same way that the serial DYNAMO code originally did it; you do not
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need to specify coefficients for these 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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@ -215,9 +217,11 @@ where N is the number of LAMMPS 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. If your LAMMPS simulation has 4 atoms
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types and you want the 1st 3 to be Ni, and the 4th to be Al, you would
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use the following pair_coeff command:
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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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@ -334,13 +338,14 @@ same as for style <I>eam/alloy</I>, e.g.
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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. The N values determine the mapping
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of LAMMPS atom types to EAM elements in the file, as described above
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for style <I>eam/alloy</I>. As with <I>eam/alloy</I>, if a mapping value is
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NULL, the mapping is not performed. This can be used when an <I>eam/fs</I>
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potential is used as part of the <I>hybrid</I> pair style. The NULL values
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are used as placeholders for atom types that will be used with other
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potentials.
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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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|
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@ -121,12 +121,14 @@ pair_coeff *2 1*2 cuu3.eam :pre
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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). In effect, this makes atom types 1 and 2 in
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LAMMPS be Cu atoms. Different single-element files can be assigned to
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different atom types to model an alloy system. The mixing to create
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alloy potentials for type pairs with I != J is done automatically the
|
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same way that the serial DYNAMO code originally did it; you do not
|
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need to specify coefficients for these type pairs.
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1,2 and 2,1 are ignored). See the "pair_coeff"_pair_coeff.html 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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{Funcfl} files in the {potentials} directory of the LAMMPS
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distribution have an ".eam" suffix. A DYNAMO single-element {funcfl}
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@ -196,9 +198,11 @@ N element names = mapping of {setfl} elements to atom types :ul
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As an example, the potentials/NiAlH_jea.eam.alloy file is a {setfl}
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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. If your LAMMPS simulation has 4 atoms
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types and you want the 1st 3 to be Ni, and the 4th to be Al, you would
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use the following pair_coeff command:
|
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interactions: Ni, Al, and H. See the "pair_coeff"_pair_coeff.html 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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pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al :pre
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@ -315,13 +319,14 @@ same as for style {eam/alloy}, e.g.
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pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al :pre
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where there are N additional arguments after the filename, where N is
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the number of LAMMPS atom types. The N values determine the mapping
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of LAMMPS atom types to EAM elements in the file, as described above
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for style {eam/alloy}. As with {eam/alloy}, if a mapping value is
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NULL, the mapping is not performed. This can be used when an {eam/fs}
|
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potential is used as part of the {hybrid} pair style. The NULL values
|
||||
are used as placeholders for atom types that will be used with other
|
||||
potentials.
|
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the number of LAMMPS atom types. See the "pair_coeff"_pair_coeff.html
|
||||
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 {eam/alloy}. As
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with {eam/alloy}, if a mapping value is NULL, the mapping is not
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performed. This can be used when an {eam/fs} potential is used as
|
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part of the {hybrid} 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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FS EAM files include more information than the DYNAMO {setfl} format
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files read by {eam/alloy}, in that i,j density functionals for all
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@ -360,7 +365,6 @@ are listed.
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:line
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Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
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the same as the corresponding style without the suffix. They have
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been optimized to run faster, depending on your available hardware, as
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|
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@ -48,6 +48,9 @@ where N is the number of LAMMPS atom types:
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<UL><LI>filename
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<LI>N element names = mapping of EDIP elements to atom types
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</UL>
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<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
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to specify the path for the potential file.
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</P>
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<P>As an example, imagine a file Si.edip has EDIP values for Si.
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</P>
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<P>EDIP files in the <I>potentials</I> directory of the LAMMPS
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|
|
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@ -44,6 +44,9 @@ where N is the number of LAMMPS atom types:
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filename
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N element names = mapping of EDIP elements to atom types :ul
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|
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See the "pair_coeff"_pair_coeff.html doc page for alternate ways
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to specify the path for the potential file.
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|
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As an example, imagine a file Si.edip has EDIP values for Si.
|
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EDIP files in the {potentials} directory of the LAMMPS
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|
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@ -35,6 +35,9 @@ where N is the number of LAMMPS atom types:
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<UL><LI>filename
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<LI>N element names = mapping of LCBOP elements to atom types
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</UL>
|
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<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
|
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to specify the path for the potential file.
|
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</P>
|
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<P>As an example, if your LAMMPS simulation has 4 atom types and you want
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the 1st 3 to be C you would use the following pair_coeff command:
|
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</P>
|
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|
|
|
@ -32,6 +32,9 @@ where N is the number of LAMMPS atom types:
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filename
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N element names = mapping of LCBOP elements to atom types :ul
|
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|
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See the "pair_coeff"_pair_coeff.html doc page for alternate ways
|
||||
to specify the path for the potential file.
|
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|
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As an example, if your LAMMPS simulation has 4 atom types and you want
|
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the 1st 3 to be C you would use the following pair_coeff command:
|
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|
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|
|
|
@ -72,6 +72,9 @@ command, where N is the number of LAMMPS atom types:
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<LI>MEAM parameter file
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<LI>N element names = mapping of MEAM elements to atom types
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</UL>
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<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
|
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to specify the path for the potential files.
|
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</P>
|
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<P>As an example, the potentials/library.meam file has generic MEAM
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settings for a variety of elements. The potentials/sic.meam file has
|
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specific parameter settings for a Si and C alloy system. If your
|
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|
|
|
@ -69,6 +69,9 @@ Elem1, Elem2, ...
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MEAM parameter file
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N element names = mapping of MEAM elements to atom types :ul
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|
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See the "pair_coeff"_pair_coeff.html doc page for alternate ways
|
||||
to specify the path for the potential files.
|
||||
|
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As an example, the potentials/library.meam file has generic MEAM
|
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settings for a variety of elements. The potentials/sic.meam file has
|
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specific parameter settings for a Si and C alloy system. If your
|
||||
|
|
|
@ -60,6 +60,9 @@ where N is the number of LAMMPS atom types:
|
|||
<UL><LI>filename
|
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<LI>N element names = mapping of spline-based MEAM elements to atom types
|
||||
</UL>
|
||||
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
|
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to specify the path for the potential file.
|
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</P>
|
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<P>As an example, imagine the Ti.meam.spline file has values for Ti. If
|
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your LAMMPS simulation has 3 atoms types and they are all to be
|
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treated with this potentials, you would use the following pair_coeff
|
||||
|
|
|
@ -56,6 +56,9 @@ where N is the number of LAMMPS atom types:
|
|||
filename
|
||||
N element names = mapping of spline-based MEAM elements to atom types :ul
|
||||
|
||||
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
|
||||
As an example, imagine the Ti.meam.spline file has values for Ti. If
|
||||
your LAMMPS simulation has 3 atoms types and they are all to be
|
||||
treated with this potentials, you would use the following pair_coeff
|
||||
|
|
|
@ -64,6 +64,9 @@ where N is the number of LAMMPS atom types:
|
|||
<UL><LI>filename
|
||||
<LI>N element names = mapping of spline-based MEAM+SW elements to atom types
|
||||
</UL>
|
||||
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
</P>
|
||||
<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
|
||||
|
|
|
@ -60,6 +60,9 @@ where N is the number of LAMMPS atom types:
|
|||
filename
|
||||
N element names = mapping of spline-based MEAM+SW elements to atom types :ul
|
||||
|
||||
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
|
||||
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
|
||||
|
|
|
@ -45,6 +45,9 @@ where N is the number of LAMMPS atom types:
|
|||
<UL><LI>filename
|
||||
<LI>N element names = mapping of SW elements to atom types
|
||||
</UL>
|
||||
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
</P>
|
||||
<P>As an example, imagine a file SiC.sw has Stillinger-Weber values for
|
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Si and C. If your LAMMPS simulation has 4 atoms types and you want
|
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the 1st 3 to be Si, and the 4th to be C, you would use the following
|
||||
|
|
|
@ -40,6 +40,9 @@ where N is the number of LAMMPS atom types:
|
|||
filename
|
||||
N element names = mapping of SW elements to atom types :ul
|
||||
|
||||
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
|
||||
As an example, imagine a file SiC.sw has Stillinger-Weber values for
|
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Si and C. If your LAMMPS simulation has 4 atoms types and you want
|
||||
the 1st 3 to be Si, and the 4th to be C, you would use the following
|
||||
|
|
|
@ -60,6 +60,9 @@ where N is the number of LAMMPS atom types:
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|||
<UL><LI>filename
|
||||
<LI>N element names = mapping of Tersoff elements to atom types
|
||||
</UL>
|
||||
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
</P>
|
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<P>As an example, imagine the SiC.tersoff file has Tersoff values for Si
|
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and C. If your LAMMPS simulation has 4 atoms types and you want the
|
||||
1st 3 to be Si, and the 4th to be C, you would use the following
|
||||
|
|
|
@ -53,6 +53,9 @@ where N is the number of LAMMPS atom types:
|
|||
filename
|
||||
N element names = mapping of Tersoff elements to atom types :ul
|
||||
|
||||
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
|
||||
As an example, imagine the SiC.tersoff file has Tersoff values for Si
|
||||
and C. If your LAMMPS simulation has 4 atoms types and you want the
|
||||
1st 3 to be Si, and the 4th to be C, you would use the following
|
||||
|
|
|
@ -61,6 +61,9 @@ where N is the number of LAMMPS atom types:
|
|||
<UL><LI>filename
|
||||
<LI>N element names = mapping of Tersoff/ZBL elements to atom types
|
||||
</UL>
|
||||
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
</P>
|
||||
<P>As an example, imagine the SiC.tersoff.zbl file has Tersoff/ZBL values
|
||||
for Si and C. If your LAMMPS simulation has 4 atoms types and you
|
||||
want the 1st 3 to be Si, and the 4th to be C, you would use the
|
||||
|
|
|
@ -57,6 +57,9 @@ where N is the number of LAMMPS atom types:
|
|||
filename
|
||||
N element names = mapping of Tersoff/ZBL elements to atom types :ul
|
||||
|
||||
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
|
||||
to specify the path for the potential file.
|
||||
|
||||
As an example, imagine the SiC.tersoff.zbl file has Tersoff/ZBL values
|
||||
for Si and C. If your LAMMPS simulation has 4 atoms types and you
|
||||
want the 1st 3 to be Si, and the 4th to be C, you would use the
|
||||
|
|
Loading…
Reference in New Issue