stack

esta.general.stack

get_stacked0(file_xyzpath, stack_dist_x, stack_dist_y, stack_dist_z, n_repeat)

stack All atoms or group of atoms along a direction to create stacking of atoms/molecules

Parameters:

• file_xyzpath (str) –

  path file

• stack_dist_x (float) –

  stacking distance along x direction

• stack_dist_y (float) –

  stacking distance along y direction

• stack_dist_z (float) –

  stacking distance along z direction

• n_repeat (int) –

  how many repetion of atoms along a direction

Returns:

• path file is created in the current working directory –

get_stacked(file_xyzpath, stack_dist_x, stack_dist_y, stack_dist_z, n_repeat, ign_indx)

stack selected atom or group of atoms along a direction to create stacking of atoms/molecules

Parameters:

• file_xyzpath (str) –

  path file

• stack_dist_x (float) –

  stacking distance along x direction

• stack_dist_y (float) –

  stacking distance along y direction

• stack_dist_z (float) –

  stacking distance along z direction

• n_repeat (int) –

  how many repetion of atoms along a direction

• ign_indx –

  list of atoms indices to ignored for the stacking/translation (atom numbering start from 1)

Returns:

• path file is created in the current working directory –

Note

non-zero stacking distance defines the stacking direction