Generate k-point path (in functional experimental value)

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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

W. Setyawan and S. Curtarolo, Comp. Mat. Sci. 49, 299 (2010).

Bravais type (1-12, 21-25): (* required)
celldm(1) [ibrav=1-14]:
celldm(2) [ibrav=8-14]:
celldm(3) [ibrav=4,6-14]:
celldm(4) [ibrav=5,12-14]:
celldm(5) [ibrav=14]:
celldm(6) [ibrav=14]:  

 
instruction ：pw.x input needs to be matched    ibrav!=0  use，13、14 Letters are not supported to represent k points，The number of points taken is fixed as 30。2D input 21~25 correspond respectively  ibrav=6,4,8,9,12。

 

 

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To use the tool check the following link:

  http://www.densityflow.com/kpath.php