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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5365 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-12-07 15:26:24 +00:00
parent 3286b2e8c4
commit 71cb6d3821
2 changed files with 14 additions and 12 deletions
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13
doc/pair_eam.html
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@ -144,8 +144,8 @@ file is formatted as follows:
<LI>line 3: Nrho, drho, Nr, dr, cutoff
</UL>
<P>On line 2, all values but the mass are ignored by LAMMPS. The mass is
in mass <A HREF = "units.html">units</A> (e.g. mass number or grams/mole for metal
units). The cubic lattice constant is in Angstroms. On line 3, Nrho
in mass <A HREF = "units.html">units</A>, e.g. mass number or grams/mole for metal
units. The cubic lattice constant is in Angstroms. On line 3, Nrho
and Nr are the number of tabulated values in the subsequent arrays,
drho and dr are the spacing in density and distance space for the
values in those arrays, and the specified cutoff becomes the pairwise
@ -251,10 +251,11 @@ element, each with the following format:
<LI>embedding function F(rho) (Nrho values)
<LI>density function rho(r) (Nr values)
</UL>
<P>As with the <I>funcfl</I> files, only the mass (g/cm^3) is used by LAMMPS
from the 1st line. The cubic lattice constant is in Angstroms. The F
and rho arrays are unique to a single element and have the same format
and units as in a <I>funcfl</I> file.
<P>As with the <I>funcfl</I> files, only the mass (in mass <A HREF = "units.html">units</A>,
e.g. mass number or grams/mole for metal units) is used by LAMMPS from
the 1st line. The cubic lattice constant is in Angstroms. The F and
rho arrays are unique to a single element and have the same format and
units as in a <I>funcfl</I> file.
</P>
<P>Following the Nelements sections, Nr values for each pair potential
phi(r) array are listed for all i,j element pairs in the same format

13
doc/pair_eam.txt
View File

@ -135,8 +135,8 @@ line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)
line 3: Nrho, drho, Nr, dr, cutoff :ul
On line 2, all values but the mass are ignored by LAMMPS. The mass is
in mass "units"_units.html (e.g. mass number or grams/mole for metal
units). The cubic lattice constant is in Angstroms. On line 3, Nrho
in mass "units"_units.html, e.g. mass number or grams/mole for metal
units. The cubic lattice constant is in Angstroms. On line 3, Nrho
and Nr are the number of tabulated values in the subsequent arrays,
drho and dr are the spacing in density and distance space for the
values in those arrays, and the specified cutoff becomes the pairwise
@ -242,10 +242,11 @@ line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
embedding function F(rho) (Nrho values)
density function rho(r) (Nr values) :ul
As with the {funcfl} files, only the mass (g/cm^3) is used by LAMMPS
from the 1st line. The cubic lattice constant is in Angstroms. The F
and rho arrays are unique to a single element and have the same format
and units as in a {funcfl} file.
As with the {funcfl} files, only the mass (in mass "units"_units.html,
e.g. mass number or grams/mole for metal units) is used by LAMMPS from
the 1st line. The cubic lattice constant is in Angstroms. The F and
rho arrays are unique to a single element and have the same format and
units as in a {funcfl} file.
Following the Nelements sections, Nr values for each pair potential
phi(r) array are listed for all i,j element pairs in the same format