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asad ullah

How to make super cell?

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    Dan Jackson

    A supercell can be easily constructed by VESTA by the following steps:

    1) Preparing the unit cell, e.g., in VASP POSCAR format

    2) Select the menu "Edit" and then "unit cell"

    3) Select the button "Trasform" and them enter you size of the supercell, e. g., 3x3x3 to the the diagonal elements of transformation matrix. Click OK

    4) There is an option to export the coordinates in the VASP format.

    Regarding the construction of the surface, you can follow the steps in the link below. It is comprehensively written by Emre S. Tasci.

    https://www.researchgate.net/publication/256708563_How_to_prepare_an_input_file_for_surface_calculations

    Hopefully, these may help you.

    Best regards,

    Dan Jackson

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