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

update formatting

This commit is contained in:
Axel Kohlmeyer 2018-09-24 10:33:26 -04:00
parent 918030bf1c
commit 36c5fb2ec6
3 changed files with 27 additions and 20 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
doc/src/pair_coul_shield.txt
View File

@ -38,7 +38,8 @@ charge and molecule ID information is included.
Where Tap(r_ij) is the taper function which provides a continuous cutoff
(up to third derivative) for inter-atomic separations larger than r_c
"(Leven1)"_#Leven3, "(Leven2)"_#Leven4 and "(Maaravi)"_#Maaravi1. Here {lambda} is the shielding parameter that
"(Leven1)"_#Leven3, "(Leven2)"_#Leven4 and "(Maaravi)"_#Maaravi1.
Here {lambda} is the shielding parameter that
eliminates the short-range singularity of the classical mono-polar
electrostatic interaction expression "(Maaravi)"_#Maaravi1.

22
doc/src/pair_ilp_graphene_hbn.txt
View File

@ -25,14 +25,15 @@ pair_coeff * * rebo CH.airebo NULL NULL C
pair_coeff * * tersoff BNC.tersoff B N NULL
pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C
pair_coeff 1 1 coul/shield 0.70
pair_coeff 1 2 coul/shield 0.69498201415576216335
pair_coeff 1 2 coul/shield 0.695
pair_coeff 2 2 coul/shield 0.69 :pre
[Description:]
The {ilp/graphene/hbn} style computes the registry-dependent interlayer
potential (ILP) potential as described in "(Leven1)"_#Leven1, "(Leven2)"_#Leven2 and
"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described
potential (ILP) potential as described in "(Leven1)"_#Leven1,
"(Leven2)"_#Leven2 and "(Maaravi)"_#Maaravi2.
The normals are calculated in the way as described
in "(Kolmogorov)"_#Kolmogorov2.
:c,image(Eqs/pair_ilp_graphene_hbn.jpg)
@ -62,12 +63,15 @@ NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP),
are fitted with taper function by setting the cutoff equal to 16.0
Angstrom. Using different cutoff or taper function should be careful.
NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal Materials are presented in "(Ouyang)"_#Ouyang.
These parameters provide a good description in both short- and long-range interaction regimes.
While the old ILP parameters published in "(Leven2)"_#Leven2 and "(Maaravi)"_#Maaravi2 are
only suitable for long-range interaction regime. This feature is essential for simulations
in high pressure regime (i.e., the interlayer distance is smaller than the equilibrium distance).
The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang.
NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal
Materials are presented in "(Ouyang)"_#Ouyang. These parameters provide
a good description in both short- and long-range interaction regimes.
While the old ILP parameters published in "(Leven2)"_#Leven2 and
"(Maaravi)"_#Maaravi2 are only suitable for long-range interaction
regime. This feature is essential for simulations in high pressure
regime (i.e., the interlayer distance is smaller than the equilibrium
distance). The benchmark tests and comparison of these parameters can
be found in "(Ouyang)"_#Ouyang.
This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.

22
doc/src/pair_kolmogorov_crespi_full.txt
View File

@ -53,15 +53,17 @@ and {rcut} are included in the parameter file. {S} is designed to
facilitate scaling of energies. {rcut} is designed to build the neighbor
list for calculating the normals for each atom pair.
NOTE: Two new sets of parameters of KC potential for hydrocarbons, CH.KC (without the taper function)
and CH_taper.KC (with the taper function) are presented in "(Ouyang)"_#Ouyang1.
The energy for the KC potential with the taper function goes continuously to zero at the cutoff.
The parameters in both CH.KC and CH_taper.KC provide a good description in
both short- and long-range interaction regimes. While the original parameters (CC.KC)
published in "(Kolmogorov)"_#Kolmogorov1 are only suitable for long-range interaction regime.
This feature is essential for simulations in high pressure regime
(i.e., the interlayer distance is smaller than the equilibrium distance).
The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang1.
NOTE: Two new sets of parameters of KC potential for hydrocarbons, CH.KC
(without the taper function) and CH_taper.KC (with the taper function)
are presented in "(Ouyang)"_#Ouyang1. The energy for the KC potential
with the taper function goes continuously to zero at the cutoff. The
parameters in both CH.KC and CH_taper.KC provide a good description in
both short- and long-range interaction regimes. While the original
parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1 are only
suitable for long-range interaction regime. This feature is essential
for simulations in high pressure regime (i.e., the interlayer distance
is smaller than the equilibrium distance). The benchmark tests and
comparison of these parameters can be found in "(Ouyang)"_#Ouyang1.
This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.
@ -109,4 +111,4 @@ units.
[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
:link(Ouyang1)
[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).