From 536bdf48d696521990ca8e2eca6e373355f0cc51 Mon Sep 17 00:00:00 2001 From: athomps Date: Wed, 18 Mar 2009 18:11:39 +0000 Subject: [PATCH] Modified for of cubic term in Rose equation of state git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2684 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_meam.txt | 4 +++- lib/meam/meam_setup_done.F | 4 ++-- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/doc/pair_meam.txt b/doc/pair_meam.txt index eb45c1187d..63256d08e0 100644 --- a/doc/pair_meam.txt +++ b/doc/pair_meam.txt @@ -211,7 +211,9 @@ energy of the reference state as a function of interatomic spacing. The form of this function is: astar = alpha * (r/re - 1.d0) -erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar) :pre +erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar) +a3 = repuls, astar < 0 +a3 = attrac, astar >= 0 :pre In most cases the default values attrac = repulse = 0 are sufficient. diff --git a/lib/meam/meam_setup_done.F b/lib/meam/meam_setup_done.F index fe40bb45d6..95160cd24f 100755 --- a/lib/meam/meam_setup_done.F +++ b/lib/meam/meam_setup_done.F @@ -678,8 +678,8 @@ c else if (astar.lt.0) then a3 = repuls endif -c erose = -Ec * (1 + astar + a3*(astar**3)/(r/re)) * exp(-astar) - erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar) + erose = -Ec * (1 + astar + a3*(astar**3)/(r/re)) * exp(-astar) +c erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar) endif return