| Spinors's Structure File |
The structure file supplies information about the shape and size of the supercell and also determines the position of the atoms within the supercell. The format of a structure file is as follows:
For example the following block describes a diamond or zincblende structure with a lattice constant of 1.00 Angstrom:
1st line: x-,y-,z-coordinates of 1st lattice vector in Angstrom
2nd line: x-,y-,z-coordinates of 2nd lattice vector in Angstrom
3rd line: x-,y-,z-coordinates of 3rd lattice vector in Angstrom
4th line: coordinates (in terms of lattice vectors) of 1st atom of 1st species
.
.
last line: coordinates (in terms of lattice vectors) of last atom of last species
Remember to use the 'strctstretch' parameter in the '[SuperCell]' key block section of the parameter file to stretch the dimensions of the so defined structure. In order to make life easier here are a couple of common structure files:
0.000 0.500 0.500
0.500 0.000 0.500
0.500 0.500 0.000
0.000 0.000 0.000
0.250 0.250 0.250
- Simple Cubic (1 atom per unit cell):
- Face Centered Cubic (1 atom per unit cell):
- Zincblende/Diamond (2 atoms per unit cell):
- Zincblende/Diamond (4 atoms per unit cell):
- Zincblende/Diamond (8 atoms per unit cell):