vasprun package

vasprun.smear_data(data, sigma)

Apply Gaussian smearing to spectrum y value.

Parameters:sigma – Std dev for Gaussian smear function

class vasprun.units

Bases: object

a2bohr = 0.529

am2kg = 1.6605402e-27

c = 29979245800.0

ev2cm = 8065.6

ev2hartree = 27.211386245988

ev2j = 1.60217733e-19

pi = 3.1415926

plank = 6.626075e-34

proton_mass = 1836

class vasprun.vasprun(vasp_file='vasprun.xml', verbosity=0)

Bases: object

parse vasprun.xml and return all useful info to self.values Args: vasp_file: the path of vasprun.xml verbosity: output error msgs or not

static assign_type(type, content)

static dict_clean(dict_del)

Delete the keys that is {} and None Loops recursively over nested dictionaries.

eigenvalues_by_band(band=0)

export_incar(filename=None, print_incar=True)

export incar

export_kpoints(filename=None)

export kpoints

export_structure(filename, fileformat='poscar')

export incar

get_band_gap()

get_bands()

Function for computing the valence band index from the count of electrons :param None:

Returns:an integer number occupy: bool number Return type:bands

static get_cbm(kpoints, efermi, eigens, IBAND)

get_dos(rows, style='t')

static get_element(atom_names_dictionary)

static get_formula(atom_names_dictionary)

get_potcar(child)

static get_vbm(kpoints, efermi, eigens, IBAND)

static parse_array(array)

parse_bandpath()

parse_born_chg(charge)

obtain the born charge

parse_calculation(calculation)

static parse_composition(atom_info)

parse_dos(dos)

parse_dynmat(dynmat)

parse_eigenvalue(eigenvalue)

parse_finalpos(finalpos)

obtain final configuration

parse_i_tag_collection(itags_collection)

parse_kpoints(kpoints)

static parse_name_array(atominfo)

parse_parameters(child)

parse_projected(proj)

static parse_varray(varray)

static parse_varray_pymatgen(elem)

parse_vaspxml(xml_object)

parse the following tags incar kpoints atominfo - composition, elements, formula calculation - eigenvalues, energy, dos, fermi energy, stress, force finalpos - lattice, rec_lat, positions

plot_band(filename=None, styles='normal', ylim=[-20, 3], p_max=1.0)

plot_dos(filename=None, smear=None, styles='t', xlim=[-3, 3])

export dos

show_eigenvalues_by_band(bands=[0], spin=True)

Subpackages