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Ching Siong Yap

Question on SIESTA

For the surface type system, in the Coordinates (Cartesian field), what does the 4 values above the Number of Atoms represent?

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    David Strubbe

    Those are the 2D lattice vectors, i.e.

    a1x a1y a2x a2y

    The out-of-plane lattice constant is set in its own field above.

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