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problem with building nanotube supercell

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  • zhuyt
    zhuyt
    zhuyt
    wrote on 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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    • nmarana
      nmarana
      nmarana
      wrote on last edited by
      #2

      To generate a supercell of a nanotube, you should first build the supercell of the slab and then generate the nanotube (without applying the supercell). In this case, you should adjust (n,m) according to the desired diameter.

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