From 2402fbd08607f03447f2dd9bf0dd26ac7c945bf4 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 19 Jul 2011 18:31:23 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6543 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_meam.html | 11 ++++++++++- doc/pair_meam.txt | 11 ++++++++++- 2 files changed, 20 insertions(+), 2 deletions(-) diff --git a/doc/pair_meam.html b/doc/pair_meam.html index bad3abf6c0..9fe245a95a 100644 --- a/doc/pair_meam.html +++ b/doc/pair_meam.html @@ -144,7 +144,8 @@ density; options are 1 => G = exp(Gamma/2) 2 => not implemented 3 => G = 2/(1+exp(-Gamma)) - 4 => G = sqrt(1+Gamma) + 4 => G = sqrt(1+Gamma) + -5 => G = +-sqrt(abs(1+Gamma))

If used, the MEAM parameter file contains settings that override or complement the library file settings. Examples of such parameter @@ -227,6 +228,14 @@ mixture_ref_t = integer flag to use mixture average of t to compute the backgr default = 0 erose_form = integer value to select the form of the Rose energy function (see description below). + default = 0 +emb_lin_neg = integer value to select embedding function for negative densities + 0 = F(rho)=0 + 1 = F(rho)=-asub*esub*rho (linear in rho, matches DYNAMO) + default = 0 +bkg_dyn = integer value to select background density formula + 0 = rho_bkgd=rho_ref_meam(a) (as in the reference structure) + 1 = rho_bkgd=rho0_meam(a)*Z_meam(a) (matches DYNAMO) default = 0

Rc, delr, re are in distance units (Angstroms in the case of metal diff --git a/doc/pair_meam.txt b/doc/pair_meam.txt index db3c4ca8de..0ddec592fa 100644 --- a/doc/pair_meam.txt +++ b/doc/pair_meam.txt @@ -141,7 +141,8 @@ density; options are 1 => G = exp(Gamma/2) 2 => not implemented 3 => G = 2/(1+exp(-Gamma)) - 4 => G = sqrt(1+Gamma) :pre + 4 => G = sqrt(1+Gamma) + -5 => G = +-sqrt(abs(1+Gamma)) :pre If used, the MEAM parameter file contains settings that override or complement the library file settings. Examples of such parameter @@ -224,6 +225,14 @@ mixture_ref_t = integer flag to use mixture average of t to compute the backgr default = 0 erose_form = integer value to select the form of the Rose energy function (see description below). + default = 0 +emb_lin_neg = integer value to select embedding function for negative densities + 0 = F(rho)=0 + 1 = F(rho)=-asub*esub*rho (linear in rho, matches DYNAMO) + default = 0 +bkg_dyn = integer value to select background density formula + 0 = rho_bkgd=rho_ref_meam(a) (as in the reference structure) + 1 = rho_bkgd=rho0_meam(a)*Z_meam(a) (matches DYNAMO) default = 0 :pre Rc, delr, re are in distance units (Angstroms in the case of metal