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z5_v~&Yb)u_L@PxsM1^LYta*qPt?Kq0w=6OZFbF|oT*XavO=#_Ew~PU9EK5f$Js3YC zBZHaD*hOi9B%Wc<>J)mL->KA=%cY)Q?I+5tUMhB2`;CDZ=I=H-#4}c2$zVzgg1W{{{9*m z#$+k>(59X4+zSBA5*U6q3_}P1QUP2``z@bBmHf;AQAg{tIM^Mhs#zJ7b#gjs3TiUj zfZrnv&yS`w9CZIucP55WEDMRxu4flhnel3JnDE#93PJZ_L+pbEQPHCm^^T(YXpvw< zN_cpF)%GVX9b%O`W(7acB%B;Ogy460tze;2514*3F^{r?qjDOcWGF565T#y!G$5^S zQ4=5{@diLkj_P+9p`kg~+^7G*)*AKD2p|4wvE1cbp_LFMPZSJ)EkosVo3$5PiO)u2*w_Er-`Gow>|OA`-_ ez#r(_S>+Aa4>i+?K*`4wL diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_z.tex b/doc/src/Eqs/pair_kolmogorov_crespi_z.tex index 994e8cc33c..fb7ebf8dc4 100644 --- a/doc/src/Eqs/pair_kolmogorov_crespi_z.tex +++ b/doc/src/Eqs/pair_kolmogorov_crespi_z.tex @@ -5,9 +5,9 @@ \begin{eqnarray*} E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - 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 & = & x_{ij}^2 + y_{ij}^2 \\ - f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n} + V_{ij} & = & e^{-\lambda(r_{ij} -z_0}) \left[ C + f(\rho_{ij}) + f(\rho_{ji}) \right] - A \left( \frac{r_{ij}}{z_0}\right)^{-6} + A \left( \frac{\textrm{cutoff}}{z_0}\right)^{-6} \\ + \rho_{ij}^2 = \rho_{ji}^2 & = & x_{ij}^2 + y_{ij}^2 ~\hspace{2cm} (\mathbf{n_i}\equiv\hat \mathbf{z})\\ + f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} \left( \rho/\delta \right) ^{2n} \end{eqnarray*} \end{document} diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt index 4b0a1fa0e5..a7bd917caa 100644 --- a/doc/src/pair_kolmogorov_crespi_z.txt +++ b/doc/src/pair_kolmogorov_crespi_z.txt @@ -10,7 +10,7 @@ pair_style kolmogorov/crespi/z command :h3 [Syntax:] -pair_style kolmogorov/crespi/z cutoff :pre +pair_style hybrid/overlay kolmogorov/crespi/z cutoff :pre [Examples:] @@ -24,14 +24,26 @@ pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre [Description:] -The {kolmogorov/crespi/z} style computes the Kolmogorov-Crespi interaction potential as -described in "(KC)"_#KC. An important simplification is made, which is to -take all normals along the z-axis. +The {kolmogorov/crespi/z} style computes the Kolmogorov-Crespi interaction +potential as described in "(KC05)"_#KC05. An important simplification is made, +which is to take all normals along the z-axis. :c,image(Eqs/pair_kolmogorov_crespi_z.jpg) +It is important to have a suffiently large cutoff to ensure smooth forces. +Energies are shifted so that they go continously to zero at the cutoff assuming +that the exponential part of {Vij} (first term) decays sufficiently fast. +This shift is achieved by the last term in the equation for {Vij} above. + +This potential is intended for interactions between two layers of graphene. +Therefore, to avoid interaction between layers in multi-layered materials, +each layer should have a separate atom type and interactions should only +be computed between atom types of neighbouring layers. + The parameter file (e.g. CC.KC), is intended for use with metal -"units"_units.html, with energies in meV. +"units"_units.html, with energies in meV. An additional parameter, {S}, +is available to facilitate scaling of energies in accordance with +"(vanWijk)"_#vanWijk. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. @@ -46,10 +58,15 @@ LAMMPS"_Section_start.html#start_3 section for more info. "pair_coeff"_pair_coeff.html "pair_none"_pair_none.html +"pair_style hybrid/overlay"_pair_hybrid.html [Default:] none :line -:link(KC) -[(KC)] Kolmogorov, Crespi, Phys. Rev. B 71, 235415 (2005) +:link(KC05) +[(KC05)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) + +:link(vanWijk) +[(vanWijk)] M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino, +Physical Review Letters, 113, 135504 (2014) diff --git a/potentials/CC.KC b/potentials/CC.KC index f77010cbf1..6559eb4120 100644 --- a/potentials/CC.KC +++ b/potentials/CC.KC @@ -2,7 +2,7 @@ # # Cite as A.N. Kolmogorov & V. H. Crespi, # Registry-dependent interlayer potential for graphitic systems -# Physical Review B 71, 2354150 (2005) +# Physical Review B 71, 235415 (2005) # # z0 C0 C2 C4 C delta lambda A S C C 3.34 15.71 12.29 4.933 3.030 0.578 3.629 10.238 1.0 diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index c4378ef5ea..ddb39f6870 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -158,11 +158,12 @@ void PairKolmogorovCrespiZ::compute(int eflag, int vflag) } if (eflag) { - evdwl = -p.A*p.z06/r6+ exp1*sumCff+offset[itype][jtype]; + evdwl = -p.A*p.z06/r6+ exp1*sumCff - offset[itype][jtype]; } if (evflag){ - ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); + ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0, + fsum,fsum,fpair,delx,dely,delz); } } } @@ -286,7 +287,8 @@ double PairKolmogorovCrespiZ::init_one(int i, int j) if (offset_flag) { int iparam_ij = elem2param[map[i]][map[j]]; - offset[i][j] = params[iparam_ij].A*pow(params[iparam_ij].z0/cut[i][j],6); + Param& p = params[iparam_ij]; + offset[i][j] = -p.A*pow(p.z0/cut[i][j],6); } else offset[i][j] = 0.0; offset[j][i] = offset[i][j];