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bending_acb_centroid_vacuum

esta.general.bending_acb_centroid_vacuum

get_bent_structure(angle_degree, filee=None)

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 ( (2017, 2022) ) –
  • Author ( sonu kumar ) –
  • Email ( physics @ com ) –

abc2acb_axis_n_rotation(filename, ang_deg)

  1. change abc axis → acb axis so that periodic axis b is along z-axis (atm position are changed accordingly)

  2. checking if -ve coordinates along x and y axis are present or not? then shift aloms along these axis accordingly ... not done .. do it if -ve values are there .

    • finding centroid of x and y coordinates : x_av, y_av
    • shifting of atomic positions in the plane st atoms are close to origin: positions_shiftd
    • further shifting of atoms so that -ve coordinates are removed by adding these: x_add, y_add

  4. add vacuum