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