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atm_displacements

esta.phonon.atm_displacements

gen_disp(posfile, qe_part_file)

generate set of displacement of atoms in +ve and - directions by delta_x = 0.04 Ang (this parameter may be varied according to need and physical requirements )

input: poscar file; string output: set of files named: positions_01_0 and like that fist integer is atom index; → 0, 1, 2 ... N-1 (N=no of atoms) second intege is positon index; i.e. x , y, and z → 0,1,2 last integer is for -ve and +disp → 0,1 [0/1] at the end means displacement along +ve and -ve directions respectively