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。