From 1be9364a895ceb67cbc352ad114fc4924d02c563 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= Date: Tue, 3 Dec 2019 19:47:23 +0100 Subject: [PATCH] MEAM/C: document new reference structures --- doc/src/pair_meamc.rst | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_meamc.rst b/doc/src/pair_meamc.rst index daa10906c7..ac858ce24b 100644 --- a/doc/src/pair_meamc.rst +++ b/doc/src/pair_meamc.rst @@ -233,15 +233,20 @@ where Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened by K (I<=J); default = 2.0 lattce(I,J) = lattice structure of I-J reference structure: - dia = diamond (interlaced fcc for alloy) fcc = face centered cubic bcc = body centered cubic - dim = dimer - b1 = rock salt (NaCl structure) hcp = hexagonal close-packed + dim = dimer + dia = diamond (interlaced fcc for alloy) + dia3= diamond structure with primary 1NN and secondary 3NN interation + b1 = rock salt (NaCl structure) c11 = MoSi2 structure l12 = Cu3Au structure (lower case L, followed by 12) b2 = CsCl structure (interpenetrating simple cubic) + ch4 = methane-like structure, only for binary system + lin = linear structure (180 degree angle) + zig = zigzag structure with a uniform angle + tri = H2O-like structure that has an angle nn2(I,J) = turn on second-nearest neighbor MEAM formulation for I-J pair (see for example :ref:`(Lee) `). 0 = second-nearest neighbor formulation off @@ -254,6 +259,8 @@ where zbl(I,J) = blend the MEAM I-J pair potential with the ZBL potential for small atom separations :ref:`(ZBL) ` default = 1 + theta(I,J) = angle between three atoms in line, zigzag, and trimer reference structures in degrees + default = 180 gsmooth_factor = factor determining the length of the G-function smoothing region; only significant for ibar=0 or ibar=4. 99.0 = short smoothing region, sharp step