QEtoolkit
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Primitive-cell to unit-cell
Upload file(primitive-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)
Note behind:
Upload pw.x input file of primitive cell. Choose the Bravais lattice type, which is the same with the ibrav in pw.x file of primitive cell when you use ibrav>0. If you set ibrav=0 in pw.x input file, the CELL_PARAMETERS should satisfy the form of v1,v2,v3 in
INPUT_PW
with ibrav>0. See
table 3
for the matrix.