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

Parameters:

• 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_poscar(filename)

export poscar

Parameters:

filename – string

Returns:

a POSCAR file

get_band_gap()

get_bands()

Function for computing the valence band index from the count of electrons

Parameters:

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)

parse the potcar information

• {‘labels’: [‘O’, ‘Sr_sv’], ‘pot_type’: ‘paw’, ‘functional’: ‘pbe’}

• [‘PAW_PBE’, ‘N’, ‘08Apr2002’]

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)

parse_v(v)

obtain final configuration

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(ax=None, filename=None, style='normal', ylim=[-20, 3], plim=[0.0, 0.5], labels=None, saveBands=False, dpi=300)

plot the bandstructure

Parameters:

• filename – string

• styles – string (normal or projected)

• ylim – list, the range of energy values on the y-axis, e.g. [-5, 3]

• plim – float (the ratio of color plot in the projected mode)

Returns:

A figure with band structure

plot_band_dos(filename=None, band_style='normal', dos_style='t+a', smear=None, e_range=[-10, 3], dos_max=None, plim=[0.0, 0.5], band_labels=None, figsize=(6, 4), dpi=300)

Parameters:

• filename (string) – the path of figure

• smear (float) – the width of smearing, defult: None

• styles (string) – (t or s or t+spd or ele)

• e_range (list) – the range of energy values on the x-axis, e.g. [-5, 3]

Returns:

A figure with band structure

plot_dos(ax=None, filename=None, smear=None, flip=False, style='t', xlim=[-3, 3], dos_range=[0, None], dpi=300)

plot the DOS

Parameters:

• ax – default None

• filename – string

• styles – string (t or s or t+spd)

• xlim – list, the range of energy values on the x-axis, e.g. [-5, 3]

• smear – float (the width of smearing, defult: None)

• flip – whether or not flip the x/y

Returns:

A figure with band structure

show_eigenvalues_by_band(bands=[0])

Subpackages

• vasprun.IR
  • IR
    • IR.show()
  • compute_epsilon_by_modes()