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The input file requires the lattice vectors and the atomic positions. How can I set up the geometry using only the lattice parameters, spacegroup number and Wyckoff coordinates?

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The input file requires the lattice vectors and the atomic positions. How can I set up the geometry using only the lattice parameters, spacegroup number and Wyckoff coordinates?

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This is not incorporated directly in the code. Instead, you can use the auxiliary program Spacegroup to generate the vectors and positions in this way. This will also produce an output file which can be viewed with XCrySDen or V_Sim. The Spacegroup utility also allows for the construction of supercells. See the Spacegroup Guide for more details.

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