Conventional-cell to primitive-cell Converter

Upload file(Unit cell, pw.x-input/POSCAR)：


Choose Bravais lattice type: 1(cubic P) 2(fcc) 3(bcc) 4(hexagonal) 5(trigonal) 6(tetragonal P) 7(tetragonal body-centered) 8(orthorhombic P) 9(orthorhombic base-centered) 10(orthorhombic face-centered) 11(orthorhombic body-centered) 12(monoclinic P) 13(monoclinic base-centered) 14(triclinic)

 

N.B. : 

1. Input unit-cell structure. If you are not sure about what kind of cell you have, go to FindPrim to get primitive cell. ibrav>0 is recommended for the pw.x-input of unit cell, which are ibrav=1,4,6,8,12. Otherwise, use CELL_PARAMETERS(POSCAR line 3 to 5) with the fomat satisfying v1,v2,v3 in INPUT_PW. Only ibrav>0 is supported for now. The transform matrix are Table 2.

2. Choose the type of Bravais lattice of the crystal, not the ibrav in pw.x-input file. For instance, the space group of cubic-SiC is F43M（Hermann–Mauguin symbol see ITC A ch.4.3, No. 216), From the first letter in H-M symbol F, we can get the bravais lattice is face-centered cubic. (P for simple, I for body-centered, F for face-centered, A, B, C for base centered, H for hexagonal, R for rhombohedral). To convert the unit cell to primitive cell, upload the unit cell file with 8 atoms, choose Bravais 2, then we will get result of primitive cell with 2 atoms.

 

To use the tool check the following link:

 http://www.densityflow.com/en/unit2prim.php