Commit 1be9364a authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

MEAM/C: document new reference structures

parent 81fb0d61
Loading
Loading
Loading
Loading
+9 −2
Original line number Diff line number Diff line
@@ -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
                   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)
                   hcp = hexagonal close-packed
                   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) <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) <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