esta.phonon.atm_displacements_selective
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gen_disp(posfile, qe_part_file, disp_value=None)
¶
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 qe_part_file: part of qe part witout atomic postions part (ATOMIC_POSITIONS (angstrom) tag present) disp_value: scalar for atm displacement in Ang.
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
NOTE: both atomic position outputs: qe and poscar are implemented