diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst index 277f648515..3306c58e8c 100644 --- a/doc/src/lattice.rst +++ b/doc/src/lattice.rst @@ -129,12 +129,13 @@ and a3 are 3 orthogonal unit vectors (edges of a unit cube). But you can specify them to be of any length and non-orthogonal to each other, so that they describe a tilted parallelepiped. Via the *basis* keyword you add atoms, one at a time, to the unit cell. Its arguments -are fractional coordinates (0.0 <= x,y,z < 1.0). The position vector -x of a basis atom within the unit cell is thus a linear combination of -the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3, where -bx,by,bz are the 3 values specified for the *basis* keyword. For 2d -simulations, the fractional z coordinate for any basis atom must be -0.0. +are fractional coordinates (0.0 <= x,y,z < 1.0). For 2d simulations, +the fractional z coordinate for any basis atom must be 0.0. + +The position vector x of a basis atom within the unit cell is a linear +combination of the unit cell's 3 edge vectors, i.e. x = bx a1 + by +a2 + bz a3, where bx,by,bz are the 3 values specified for the *basis* +keyword. ----------