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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6543 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-07-19 18:31:23 +00:00
parent 0355ac8bc2
commit 2402fbd086
2 changed files with 20 additions and 2 deletions
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11
doc/pair_meam.html
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@ -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))
</PRE>
<P>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
</PRE>
<P>Rc, delr, re are in distance units (Angstroms in the case of metal

11
doc/pair_meam.txt
View File

@ -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