diff --git a/doc/pair_polymorphic.html b/doc/pair_polymorphic.html index e15d9951d5..ed0b1d654f 100644 --- a/doc/pair_polymorphic.html +++ b/doc/pair_polymorphic.html @@ -57,7 +57,7 @@ to Stillinger-Weber potential (SW) if we set
The potential reduces to Tersoff types of potential -(Tersoff">Albe) if we set +(Tersoff or Albe) if we set
filename - N element names = mapping of Tersoff elements to atom types -
+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 +
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:
-atomic_number atomic-mass element (1) +
atomic_number atomic-mass element (1) atomic_number atomic-mass element (2) ... -atomic_number atomic-mass element (ntypes) - +atomic_number atomic-mass element (ntypes) +
The next ntypes*(ntypes+1)/2 lines contain two numbers:
-cut xi (1) +
cut xi (1) cut xi (2) ... -cut xi (ntypes*(ntypes+1)/2) - +cut xi (ntypes*(ntypes+1)/2) +
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.
-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 diff --git a/doc/pair_polymorphic.txt b/doc/pair_polymorphic.txt index bdb79e81bd..aec046f847 100644 --- a/doc/pair_polymorphic.txt +++ b/doc/pair_polymorphic.txt @@ -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