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problem with building nanotube supercell

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  • zhuytundefined Offline
    zhuytundefined Offline
    zhuyt
    wrote last edited by
    #1

    I want to build the carbon nanotube supercell with keyword “supercell ”, unfortunately, the crystal reports errors:“**** MULTIP **** SYMMOPS DO NOT FORM A GROUP ”
    the INPUT file:
    TEST07_1 - armchair C NANOTUBE - 6-21G, PBEsol
    SLAB
    77
    2.47
    1
    6 -0.33333333333 0.33333333333 0.
    SWCNT
    5 5
    supercell
    2
    end

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