生成k点网格
2020/9/28 更新:支持ibrav=1~14,celldm输入。基于PW/tools/kpoints.x。
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
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 |
说明:
生成n1 x n2 x n3的Monkhorst-Pack格点。相对于0点的偏移sk1, sk2, sk3取值为0 (没有偏移)或1(沿相应方向偏移半个格子)。
是否显示所有的k点(或进行对称性约化)通过full mesh设置,取值为y(显示全部k点)或n(显示约化后的k点)。
生成的k点是以2π/alat为单位的直角坐标;其中,alat的定义依赖于pw.x输入文件的写法,详见建模教程注释2。
bravais取值为1-14,不能设置成0。