生成k点路径(功能实验值中)

Brillouin zone

1 = cubic P (sc ) 2 = cubic F (fcc)
3 = cubic I (bcc) 4 = hex & trigonal P
5 = trigonal r 6 = tetrag p (st )
7 = tetrag i (bct) 8 = orthor p (so )
9 = orthor base-cent. 10 = orthor face-cent.
11 = orthor body-cent. 12 = monoclinic p
13 = monocl base-cent. 14 = triclinic p

2-dimensional (surface) Brillouin zone

21 = square P 22 = hexagonal P 23 = rectangular P 24 = centred rectangular 25 = oblique P

Bravais type (1-12, 21-25): (* required)
说明:pw.x输入需要配合ibrav!=0使用,13、14不支持字母表示k点,取点数固定为30(实际计算可能需要改为与k点间的距离成正比)。二维输入21~25分别对应ibrav=6,4,8,9,12。


References:

[1]W. Setyawan and S. Curtarolo, Comp. Mat. Sci. 49, 299 (2010).
[2]QE文档:q-e-qe-6.3\Doc\brillouin_zones.pdf


Info: set bravais and submit.