These are additional pair styles in USER packages, which can be used diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 3f319e16b3..d5d402fbd7 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -748,6 +748,7 @@ KOKKOS, o = USER-OMP, t = OPT. "coul/dsf (gko)"_pair_coul.html, "coul/long (go)"_pair_coul.html, "coul/msm"_pair_coul.html, +"coul/streitz"_pair_coul.html, "coul/wolf (ko)"_pair_coul.html, "dpd (o)"_pair_dpd.html, "dpd/tstat (o)"_pair_dpd.html, diff --git a/doc/pair_coul.html b/doc/pair_coul.html index 398e9b61d5..6430296ad4 100644 --- a/doc/pair_coul.html +++ b/doc/pair_coul.html @@ -168,29 +168,31 @@ paper, in which charge distribution about an atom is modeled as a Slater 1s orbital. More details can be found in the referenced paper. To fully reproduce the published Streitz-Mintmire potential, which is a variable charge potential, style coul/streitz must be -used with pair_style eam/alloy via the pair_style -hybrid/overlay command and charge equilibration must -be performed via the fix qeq/slater command. For -example: +used with pair_style eam/alloy (or some other +short-range potential that has been parameterized appropriately) via +the pair_style hybrid/overlay command. Likewise, +charge equilibration must be performed via the fix +qeq/slater command. For example:
pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy pair_coeff * * coul/streitz AlO.streitz Al O pair_coeff * * eam/alloy AlO.eam.alloy Al O fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz-
The keyword wolf after the 12.0 cutoff denotes computing Coulombic -interactions via Wolf summation. An additional damping parameter is -required for the Wolf summation, as described for the coul/wolf -potential above. Alternatively, Coulombic interactions can be -computed via an Ewald summation. For example: +
The keyword wolf in the coul/streitz command denotes computing +Coulombic interactions via Wolf summation. An additional damping +parameter is required for the Wolf summation, as described for the +coul/wolf potential above. Alternatively, Coulombic interactions can +be computed via an Ewald summation. For example:
pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy kspace_style ewald 1e-6
Keyword ewald does not need a damping parameter, but a -kspace_style must be defined. The Ewald summation -option was the method used in Streitz and Mintmire's original paper, -but a Wolf summation offers a speed-up in some cases. +kspace_style must be defined, which can be style +ewald or pppm. The Ewald method was used in Streitz and +Mintmire's original paper, but a Wolf summation offers a speed-up in +some cases.
For the fix qeq/slater command, the qfile can be a filename that contains QEq parameters as discussed on the fix qeq @@ -198,6 +200,10 @@ command doc page. Alternatively qfile can be replaced by "coul/streitz", in which case the fix will extract QEq parameters from the coul/streitz pair style itself.
+See the examples/strietz directory for an example input script that +uses the Streitz-Mintmire potential. The potentials directory has the +AlO.eam.alloy and AlO.streitz potential files used by the example. +
Styles coul/long and coul/msm compute the same Coulombic diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt index 76be16eaa2..1aa874eac1 100644 --- a/doc/pair_coul.txt +++ b/doc/pair_coul.txt @@ -142,29 +142,31 @@ paper"_#Streitz, in which charge distribution about an atom is modeled as a Slater 1{s} orbital. More details can be found in the referenced paper. To fully reproduce the published Streitz-Mintmire potential, which is a variable charge potential, style {coul/streitz} must be -used with "pair_style eam/alloy"_pair_eam.html via the "pair_style -hybrid/overlay"_pair_hybrid.html command and charge equilibration must -be performed via the "fix qeq/slater"_fix_qeq.html command. For -example: +used with "pair_style eam/alloy"_pair_eam.html (or some other +short-range potential that has been parameterized appropriately) via +the "pair_style hybrid/overlay"_pair_hybrid.html command. Likewise, +charge equilibration must be performed via the "fix +qeq/slater"_fix_qeq.html command. For example: pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy pair_coeff * * coul/streitz AlO.streitz Al O pair_coeff * * eam/alloy AlO.eam.alloy Al O fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz :pre -The keyword {wolf} after the 12.0 {cutoff} denotes computing Coulombic -interactions via Wolf summation. An additional damping parameter is -required for the Wolf summation, as described for the coul/wolf -potential above. Alternatively, Coulombic interactions can be -computed via an Ewald summation. For example: +The keyword {wolf} in the coul/streitz command denotes computing +Coulombic interactions via Wolf summation. An additional damping +parameter is required for the Wolf summation, as described for the +coul/wolf potential above. Alternatively, Coulombic interactions can +be computed via an Ewald summation. For example: pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy kspace_style ewald 1e-6 :pre Keyword {ewald} does not need a damping parameter, but a -"kspace_style"_kspace_style.html must be defined. The Ewald summation -option was the method used in Streitz and Mintmire's original paper, -but a Wolf summation offers a speed-up in some cases. +"kspace_style"_kspace_style.html must be defined, which can be style +{ewald} or {pppm}. The Ewald method was used in Streitz and +Mintmire's original paper, but a Wolf summation offers a speed-up in +some cases. For the fix qeq/slater command, the {qfile} can be a filename that contains QEq parameters as discussed on the "fix qeq"_fix_qeq.html @@ -172,6 +174,10 @@ command doc page. Alternatively {qfile} can be replaced by "coul/streitz", in which case the fix will extract QEq parameters from the coul/streitz pair style itself. +See the examples/strietz directory for an example input script that +uses the Streitz-Mintmire potential. The potentials directory has the +AlO.eam.alloy and AlO.streitz potential files used by the example. + :line Styles {coul/long} and {coul/msm} compute the same Coulombic