lattice style args
none args: none all other styles except random = scale scale = lattice constant (distance units) random/1d args = Nrandom cutoff random/2d args = Nrandom cutoff random/3d args = Nrandom cutoff Nrandom = # of random sites cutoff = distance within which sites are connected (distance units)
lattice sq/4n 1.0 lattice fcc 3.52 lattice random/3d 10000 2.0 lattice none
Define a lattice for use by other commands. In SPPARKS, a lattice is simply a set of points in space, determined by a unit cell with basis atoms, that is replicated infinitely in all dimensions. The arguments of the lattice command can be used to define a wide variety of crystallographic lattices.
A lattice is used by SPPARKS in two ways. First, the create_sites command creates "sites" on the lattice points inside the simulation box. Sites are used by an on-lattice or off-lattice application, specified by the app_style command, which define events that change the values associated with sites (e.g. a spin flip) or the coordinates of the site itself (for off-lattice applications).
Second, the lattice spacing in the x,y,z dimensions is used by other commands such as the region command to define distance units and define geometric extents, for example in specifying the size of the simulation box via the create_box command.
The lattice style must be consistent with the dimension of the simulation - see the dimension command and descriptions of each style below.
A lattice consists of a unit cell, a set of basis sites within that cell. The vectors a1,a2,a3 are the edge vectors of the unit cell. This is the nomenclature for "primitive" vectors in solid-state crystallography, but in SPPARKS the unit cell they determine does not have to be a "primitive cell" of minimum volume.
For on-lattice applications (see the app_style command), the lattice definition also infers a connectivity between lattice sites, which is used to generate the list of neighbors of each site. This information is ignored for off-lattice applications. This means that for a 2d off-lattice application, it makes no difference whether a sq/4n or sq/8n lattice is used; they both simply generate a square lattice of points.
In the style descriptions that follow, a = the lattice constant defined by the lattice command. Sites within a unit cell are defined as (x,y,z) where 0.0 <= x,y,z < 1.0.
A lattice of style line/2n is a 1d lattice with a1 = a 0 0 and one basis site per unit cell at (0,0,0). Each lattice point has 2 neighbors.
Lattices of style sq/4n and sq/8n are 2d lattices with a1 = a 0 0 and a2 = 0 a 0, and one basis site per unit cell at (0,0,0). The sq/4n style has 4 neighbors per site (east/west/north/south); the sq/8n style has 8 neighbors per site (same 4 as sq/4n plus 4 corner points).
A lattice of style tri is a 2d lattice with a1 = a 0 0 and a2 = 0 sqrt(3)*a 0, and two basis sites per unit cell at (0,0,0) and (0.5,0.5,0). Each lattice points has 6 neighbors.
Lattices of style sc/6n and sc/26n are 3d lattices with a1 = a 0 0 and a2 = 0 a 0 and a3 = 0 0 a, and one basis site per unit cell at (0,0,0). The sc/6n style has 6 neighbors per site (east/west/north/south/up/down); the sc/26n style has 26 neighbors per site (surrounding cube including edge and corner points).
Lattices of style bcc and fcc and diamond are 3d lattice with a1 = a 0 0 and a2 = 0 a 0 and a3 = 0 0 a. There are two basis sites per unit cell for bcc, 4 basis sites for fcc, and 8 sites for diamond. The location of the basis sites are defined in any solid-state physics or crystallography text. The bcc style has 8 neighbors per site, the fcc has 12, and the diamond has 4.
A lattice of style fcc/octa/tetra is a 3d lattice with a1 = a 0 0 and a2 = 0 a 0 and a3 = 0 0 a. There are 16 basis sites per unit cell, which consist of 4 fcc sites plus 4 octahedral and 8 tetrahedral interstitial sites. Again, these are defined in solid-state physics texts. There are 26 neighbors per fcc and octahedral site, and 14 neihbors per tetrahedral site. More specifically, the neighbors are as follows:
The random lattice styles are 1d, 2d, and 3d lattices with a1 = 1 0 0 and a2 = 0 1 0 and a3 = 0 0 1. Note that no scale parameter is defined and the unit cell is a unit cube, not a cube with side length a. Thus a region command using one of these lattices will define its geometric region directly, not as multiples of the scale parameter. When the create_sites command is used, it will generate a collection of Nrandom points within the corresponding 1d, 2d, or 3d region or simulation box. The number of neighbors per site is defined by the specified cutoff parameter. Two sites I,J will be neighbors of each other if they are closer than the cutoff distance apart.
The command "lattice none" can be used to turn off a previous lattice definition. Any command that attempts to use the lattice directly will then generate an error. No additional arguments need be used with "lattice none".
dimension, create_sites, region