jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13753 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-07-28 15:24:00 +00:00
parent 0b5f034699
commit bcdde44937
2 changed files with 24 additions and 25 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

30
doc/pair_polymorphic.html
View File

@ -57,7 +57,7 @@ to Stillinger-Weber potential (<A HREF = "#SW">SW</A>) if we set
<CENTER><IMG SRC = "Eqs/polymorphic4.jpg">
</CENTER>
<P>The potential reduces to Tersoff types of potential
(<A HREF = "#Tersoff,<A HREF = "#Albe">Tersoff</A>">Albe</A>) if we set
(<A HREF = "#Tersoff">Tersoff</A> or <A HREF = "#Albe">Albe</A>) if we set
</P>
<CENTER><IMG SRC = "Eqs/polymorphic5.jpg">
</CENTER>
@ -98,19 +98,21 @@ 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>
<P> filename
N element names = mapping of Tersoff elements to atom types
</P>
<UL><LI>filename
<LI>N element names = mapping of Tersoff elements to atom types
</UL>
<P>See the pair_coeff doc page for alternate ways to specify the path for
the potential file.
the potential file. Several files for polymorphic potentials are
included in the potentials dir of the LAMMPS distro. They have a
"poly" suffix.
</P>
<P>As an example, imagine the SiC_tersoff.polymorphic file has tabulated
functions for Si-C tersoff potential. 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 pair_coeff command:
</P>
<P>pair_coeff * * SiC_tersoff.polymorphic Si Si Si C
</P>
<PRE>pair_coeff * * SiC_tersoff.polymorphic Si Si Si C
</PRE>
<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom
types. The first three Si arguments map LAMMPS atom types 1,2,3 to the
Si element in the polymorphic file. The final C argument maps LAMMPS
@ -135,18 +137,18 @@ delta_ij, otherwise eta_ij is set to delta_ij. The next ntypes lines
each lists two numbers and a character string representing atomic
number, atomic mass, and name of the species of the ntypes elements:
</P>
<P>atomic_number atomic-mass element (1)
<PRE>atomic_number atomic-mass element (1)
atomic_number atomic-mass element (2)
...
atomic_number atomic-mass element (ntypes)
</P>
atomic_number atomic-mass element (ntypes)
</PRE>
<P>The next ntypes*(ntypes+1)/2 lines contain two numbers:
</P>
<P>cut xi (1)
<PRE>cut xi (1)
cut xi (2)
...
cut xi (ntypes*(ntypes+1)/2)
</P>
cut xi (ntypes*(ntypes+1)/2)
</PRE>
<P>Here cut means the cutoff distance of the pair functions, xi is the
same as defined in the potential functions above. The
ntypes*(ntypes+1)/2 lines are related to the pairs according to the
@ -178,8 +180,6 @@ functions, -cutmax <= delta_r <= cutmax for the P(delta_r) functions,
-1 <= costheta <= 1 for the G(costheta) functions, and 0 <= X <= maxX
for the F(X) functions.
</P>
<P>This concludes the potential files for the polymorphic pair style.
</P>
<P><B>Mixing, shift, table tail correction, restart</B>:
</P>
<P>This pair styles does not support the <A HREF = "pair_modify.html">pair_modify</A>

19
doc/pair_polymorphic.txt
View File

@ -52,7 +52,7 @@ to Stillinger-Weber potential ("SW"_#SW) if we set
:c,image(Eqs/polymorphic4.jpg)
The potential reduces to Tersoff types of potential
("Tersoff"_#Tersoff,"Albe"_#Albe) if we set
("Tersoff"_#Tersoff or "Albe"_#Albe) if we set
:c,image(Eqs/polymorphic5.jpg)
:c,image(Eqs/polymorphic6.jpg)
@ -90,18 +90,20 @@ 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 Tersoff elements to atom types
filename
N element names = mapping of Tersoff elements to atom types :ul
See the pair_coeff doc page for alternate ways to specify the path for
the potential file.
the potential file. Several files for polymorphic potentials are
included in the potentials dir of the LAMMPS distro. They have a
"poly" suffix.
As an example, imagine the SiC_tersoff.polymorphic file has tabulated
functions for Si-C tersoff potential. 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 pair_coeff command:
pair_coeff * * SiC_tersoff.polymorphic Si Si Si C
pair_coeff * * SiC_tersoff.polymorphic Si Si Si C :pre
The 1st 2 arguments must be * * so as to span all LAMMPS atom
types. The first three Si arguments map LAMMPS atom types 1,2,3 to the
@ -130,15 +132,14 @@ number, atomic mass, and name of the species of the ntypes elements:
atomic_number atomic-mass element (1)
atomic_number atomic-mass element (2)
...
atomic_number atomic-mass element (ntypes)
atomic_number atomic-mass element (ntypes) :pre
The next ntypes*(ntypes+1)/2 lines contain two numbers:
cut xi (1)
cut xi (2)
...
cut xi (ntypes*(ntypes+1)/2)
cut xi (ntypes*(ntypes+1)/2) :pre
Here cut means the cutoff distance of the pair functions, xi is the
same as defined in the potential functions above. The
@ -171,8 +172,6 @@ functions, -cutmax <= delta_r <= cutmax for the P(delta_r) functions,
-1 <= costheta <= 1 for the G(costheta) functions, and 0 <= X <= maxX
for the F(X) functions.
This concludes the potential files for the polymorphic pair style.
[Mixing, shift, table tail correction, restart]:
This pair styles does not support the "pair_modify"_pair_modify.html