esta.qeBag.get_xyz_from_qe_rlxout
¶
get_xyz(filename, optimized=None)
¶
read qe output file to extract xyz file/files
get_xyz_all(filename, comment=None)
¶
read qe output file to extract set of atomic positions into xyz files
input:
filename: string, name of the qe output relaxation file or vc-relaxation file
output:
symbol: list of strings consisting of atomic labels
position: array of all atomic positions with shape (number_of_rlx_cycles, natoms, 3)