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bending_nanoribbon

esta.general.bending_nanoribbon

get_bent_structure(angle_degree)

get a bent POSCAR structure from the POSCAR file present in the current directory.

Parameters:

  • angle_degree (scalar) –

    angle for bending in degree

Returns:

  • filename ( str ) –

    filename containg data for bent str in POSCAR format

  • .. note:: –

    read related information etc from other folder ..for bending

  • .. warning:: –

    MOST important: perfect periodicity MUST be there for atomic postions .... see if all the attoms are repeated in all dire using vesta ..... if some are repeated and others are not .. then that means that bending will lead to wrong bent poscar files .....wasted lot of time findfing this out ..SK!! ... add vac in a dire in 150 and 180 deg ..

  • Date ( 2020 ) –
  • Author ( sonu kumar ) –
  • Email ( physics @ com ) –