quantum-espresso/QHA/tetrahedra/ttrinp_fcc

24 lines
638 B
Plaintext

6 3 12
0.000000 0.000000 0.000000
0.750000 0.750000 0.000000
1.000000 0.500000 0.000000
0.500000 0.500000 0.500000
1.000000 0.000000 0.000000
1.000000 0.250000 0.250000
1 2 3 4
1 3 5 6
1 3 4 6
6 - total number of tetrahedra vertexes
3 - number of tetrahera comprising the IBZ
8 - each tetrahedra edge is divided by 8
Next lines, 6 in this particular FCC case, are vertex coordinates in cartesian
Next 4 integer numbers are for tetrahedra vertex order (i.e. how they are connected,
for example, the first tetrahedron vertexes are connected from point 1 to 4 throughout 2 and 3)