pyprocar.elkparser package

Submodules

pyprocar.elkparser.elkparser module

Created on Fri March 2 2020 @author: Pedram Tavadze

class pyprocar.elkparser.elkparser.ElkParser(elkin='elk.in', kdirect=True)[source]

Bases: object

Attributes
composition

Returns the composition of the structure

fermi

Returns the fermi energy read from FERMI.OUT

high_symmetry_points

Returns the corrdinates of high symmtery points provided in elk.in

knames

Returns the names of the high symmetry points(x ticks) provided in elk.in

natom

Returns number of atoms in the structure

nhigh_sym

Returns nu,ber of high symmetry points

nkpoints

Returns total number of kpoints

nspecies

Returns number of species

reclat

Returns the reciprocal lattice read from LATTICE.OUT

spd_orb
tasks

Returns the tasks calculated by elk

property composition

Returns the composition of the structure

property fermi

Returns the fermi energy read from FERMI.OUT

property high_symmetry_points

Returns the corrdinates of high symmtery points provided in elk.in

property knames

Returns the names of the high symmetry points(x ticks) provided in elk.in

property natom

Returns number of atoms in the structure

property nhigh_sym

Returns nu,ber of high symmetry points

property nkpoints

Returns total number of kpoints

property nspecies

Returns number of species

property reclat

Returns the reciprocal lattice read from LATTICE.OUT

property spd_orb
property tasks

Returns the tasks calculated by elk

Module contents