Loading doc/src/Eqs/pair_kolmogorov_crespi_full.jpg −128 KiB (49.4 KiB) Loading image diff... doc/src/Eqs/pair_kolmogorov_crespi_full.tex +1 −1 Original line number Diff line number Diff line Loading @@ -27,7 +27,7 @@ V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\ \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt] \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt] f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n} f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} \end{eqnarray*} \endgroup \end{document} doc/src/pair_coul_shield.txt +1 −1 Original line number Diff line number Diff line Loading @@ -13,7 +13,7 @@ pair_style coul/shield command :h3 pair_style coul/shield cutoff tap_flag :pre cutoff = global cutoff (distance units) tap_flag = 0/1 to turn off/on the taper function tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] Loading doc/src/pair_ilp_graphene_hbn.txt +22 −6 Original line number Diff line number Diff line Loading @@ -13,7 +13,7 @@ pair_style ilp/graphene/hbn command :h3 pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre cutoff = global cutoff (distance units) tap_flag = 0/1 to turn off/on the taper function tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] Loading Loading @@ -85,6 +85,22 @@ 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}. This pair style tallies a breakdown of the total interlayer potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 2. The 2 values correspond to the following sub-categories: {E_vdW} = vdW (attractive) energy {E_Rep} = Repulsive energy :ol To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: compute 0 all pair ilp/graphene/hbn variable Evdw equal c_0\[1\] variable Erep equal c_0\[2\] thermo_style custom step temp epair v_Erep v_Evdw :pre :line [Mixing, shift, table, tail correction, restart, rRESPA info]: Loading doc/src/pair_kolmogorov_crespi_full.txt +17 −1 Original line number Diff line number Diff line Loading @@ -13,7 +13,7 @@ pair_style kolmogorov/crespi/full command :h3 pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre cutoff = global cutoff (distance units) tap_flag = 0/1 to turn off/on the taper function tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] Loading Loading @@ -74,6 +74,22 @@ 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}. This pair style tallies a breakdown of the total interlayer potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 2. The 2 values correspond to the following sub-categories: {E_vdW} = vdW (attractive) energy {E_Rep} = Repulsive energy :ol To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: compute 0 all pair kolmogorov/crespi/full variable Evdw equal c_0\[1\] variable Erep equal c_0\[2\] thermo_style custom step temp epair v_Erep v_Evdw :pre :line [Mixing, shift, table, tail correction, restart, rRESPA info]: Loading Loading
doc/src/Eqs/pair_kolmogorov_crespi_full.tex +1 −1 Original line number Diff line number Diff line Loading @@ -27,7 +27,7 @@ V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\ \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt] \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt] f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n} f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} \end{eqnarray*} \endgroup \end{document}
doc/src/pair_coul_shield.txt +1 −1 Original line number Diff line number Diff line Loading @@ -13,7 +13,7 @@ pair_style coul/shield command :h3 pair_style coul/shield cutoff tap_flag :pre cutoff = global cutoff (distance units) tap_flag = 0/1 to turn off/on the taper function tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] Loading
doc/src/pair_ilp_graphene_hbn.txt +22 −6 Original line number Diff line number Diff line Loading @@ -13,7 +13,7 @@ pair_style ilp/graphene/hbn command :h3 pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre cutoff = global cutoff (distance units) tap_flag = 0/1 to turn off/on the taper function tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] Loading Loading @@ -85,6 +85,22 @@ 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}. This pair style tallies a breakdown of the total interlayer potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 2. The 2 values correspond to the following sub-categories: {E_vdW} = vdW (attractive) energy {E_Rep} = Repulsive energy :ol To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: compute 0 all pair ilp/graphene/hbn variable Evdw equal c_0\[1\] variable Erep equal c_0\[2\] thermo_style custom step temp epair v_Erep v_Evdw :pre :line [Mixing, shift, table, tail correction, restart, rRESPA info]: Loading
doc/src/pair_kolmogorov_crespi_full.txt +17 −1 Original line number Diff line number Diff line Loading @@ -13,7 +13,7 @@ pair_style kolmogorov/crespi/full command :h3 pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre cutoff = global cutoff (distance units) tap_flag = 0/1 to turn off/on the taper function tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] Loading Loading @@ -74,6 +74,22 @@ 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}. This pair style tallies a breakdown of the total interlayer potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 2. The 2 values correspond to the following sub-categories: {E_vdW} = vdW (attractive) energy {E_Rep} = Repulsive energy :ol To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: compute 0 all pair kolmogorov/crespi/full variable Evdw equal c_0\[1\] variable Erep equal c_0\[2\] thermo_style custom step temp epair v_Erep v_Evdw :pre :line [Mixing, shift, table, tail correction, restart, rRESPA info]: Loading
