triqs_dft_tools.converters.plovasp.vaspio.Poscar

class triqs_dft_tools.converters.plovasp.vaspio.Poscar

Class containing POSCAR data from VASP.

Properties:

• nq (int) : total number of ions

• ntypes ([int]) : number of ion types

• nions (int) : a list of number of ions of each type

• a_brav (numpy.array((3, 3), dtype=float)) : lattice vectors

• kpt_basis (numpy.array((3, 3), dtype=float)) : reciprocal lattice vectors

• q_types ([numpy.array((nions, 3), dtype=float)]) : a list of arrays each containing fractional coordinates of ions of a given type

Methods

from_file([vasp_dir, poscar_filename])

Reads POSCAR and returns a dictionary.

Methods

__init__()
from_file([vasp_dir, poscar_filename])	Reads POSCAR and returns a dictionary.